1-[(3,4-difluorophenyl)methyl]-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase编号: 458539
• 分子式: C27H31F2N3O3
• 平均质量: 483.5501464
• 单一同位素质量: 483.23334831
• SMILES: c1(C(=O)N2CCN(CCC2)C)oc2c(c1)cc(C1(CCN(Cc3cc(c(cc3)F)F)CC1)O)cc2
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C27H31F2N3O3/c1-30-9-2-10-32(14-13-30)26(33)25-17-20-16-21(4-6-24(20)35-25)27(34)7-11-31(12-8-27)18-19-3-5-22(28)23(29)15-19/h3-6,15-17,34H,2,7-14,18H2,1H3
• InChIKey: KRKBNKOPACKAON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• 别名: 1-(3,4-difluorobenzyl)-4-{2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1-benzofuran-5-yl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.461072
• LogD (pH = 7.4): 1.7818644
• Log P: 2.450544
• 摩尔折射率: 131.7659 cm^3
• 极化性: 50.7625 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.65
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4