1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}ethan-1-one

• ChemBase编号: 351274
• 分子式: C31H36F3N5O3
• 平均质量: 583.6444496
• 单一同位素质量: 583.2770247
• SMILES: C(c1cc(C2(CCN(C(=O)COc3c(cc(c4ncccn4)cc3)CN3CCN(CCC3)C)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CN1CCCN(CC1)Cc1cc(ccc1OCC(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)c1ncccn1
• InChI: InChI=1S/C31H36F3N5O3/c1-37-13-4-14-38(18-17-37)21-24-19-23(29-35-11-3-12-36-29)7-8-27(24)42-22-28(40)39-15-9-30(41,10-16-39)25-5-2-6-26(20-25)31(32,33)34/h2-3,5-8,11-12,19-20,41H,4,9-10,13-18,21-22H2,1H3
• InChIKey: NZWMGWDCAJZMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}ethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}ethanone
• 别名: 1-{[2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-(2-pyrimidinyl)phenoxy]acetyl}-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929027
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.34566802
• LogD (pH = 7.4): 1.361432
• Log P: 2.9884686
• 摩尔折射率: 165.9552 cm^3
• 极化性: 59.23946 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.14
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 7