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

• ChemBase编号: 530046
• 分子式: C27H32ClN3O3
• 平均质量: 482.01428
• 单一同位素质量: 481.21321958
• SMILES: c1(C(=O)N2CCN(CCC2)C)oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(Cl)cc1)O)cc2
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C27H32ClN3O3/c1-29-11-2-12-31(16-15-29)26(32)25-18-21-17-22(5-8-24(21)34-25)27(33)9-13-30(14-10-27)19-20-3-6-23(28)7-4-20/h3-8,17-18,33H,2,9-16,19H2,1H3
• InChIKey: BEQCMUBJUPTGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• 别名: 1-(4-chlorobenzyl)-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): -1.552021
• LogD (pH = 7.4): 1.8289118
• Log P: 2.769185
• 摩尔折射率: 136.1379 cm^3
• 极化性: 53.30606 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: 3.22
• LOG S: -4.7
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4