1-[(4-chlorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 345863
• 分子式: C17H25ClN2O
• 平均质量: 308.8462
• 单一同位素质量: 308.16554111
• SMILES: N1(Cc2ccc(Cl)cc2)CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(cc1)Cl)CN1CCCC1
• InChI: InChI=1S/C17H25ClN2O/c18-16-5-3-15(4-6-16)13-19-11-7-17(21,8-12-19)14-20-9-1-2-10-20/h3-6,21H,1-2,7-14H2
• InChIKey: IQLUBLQIHYIWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(4-chlorobenzyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.330435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1359344
• LogD (pH = 7.4): -0.66964036
• Log P: 2.1849575
• 摩尔折射率: 88.5795 cm^3
• 极化性: 34.657665 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.69
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4