{4-[(4-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidin-4-yl}methanol

• ChemBase编号: 510482
• 分子式: C19H23ClN2O
• 平均质量: 330.85172
• 单一同位素质量: 330.14989105
• SMILES: N1(Cc2cnccc2)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccnc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN2O/c20-18-5-3-16(4-6-18)12-19(15-23)7-10-22(11-8-19)14-17-2-1-9-21-13-17/h1-6,9,13,23H,7-8,10-12,14-15H2
• InChIKey: OZSWFCSAEYSBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidin-4-yl}methanol
• 别名: [4-(4-chlorobenzyl)-1-(3-pyridinylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20795217
• LogD (pH = 7.4): 1.9682019
• Log P: 3.0360487
• 摩尔折射率: 94.885 cm^3
• 极化性: 36.95207 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.88
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5