4-[(dimethylamino)methyl]-1-[3-(piperidin-4-ylmethyl)benzoyl]azepan-4-ol

• ChemBase编号: 820153
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cccc(c1)CC1CCNCC1)C
• InChI: InChI=1S/C22H35N3O2/c1-24(2)17-22(27)9-4-13-25(14-10-22)21(26)20-6-3-5-19(16-20)15-18-7-11-23-12-8-18/h3,5-6,16,18,23,27H,4,7-15,17H2,1-2H3
• InChIKey: HEICXTBCQUENRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[3-(piperidin-4-ylmethyl)benzoyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[3-(piperidin-4-ylmethyl)benzoyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[3-(4-piperidinylmethyl)benzoyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9084373
• LogD (pH = 7.4): -2.9427712
• Log P: 1.5987073
• 摩尔折射率: 111.2294 cm^3
• 极化性: 42.922832 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.71
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5