1-[(2,6-difluorophenyl)methyl]-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase编号: 315350
• 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(Cc3c(F)cccc3F)CC1)O)cc2
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C27H31F2N3O3/c1-30-10-3-11-32(15-14-30)26(33)25-17-19-16-20(6-7-24(19)35-25)27(34)8-12-31(13-9-27)18-21-22(28)4-2-5-23(21)29/h2,4-7,16-17,34H,3,8-15,18H2,1H3
• InChIKey: KJNJZZMQYVKMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• 别名: 1-(2,6-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): -1.1293595
• LogD (pH = 7.4): 1.9244677
• Log P: 2.450544
• 摩尔折射率: 131.7659 cm^3
• 极化性: 50.764374 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: 2.8
• LOG S: -4.44
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4