{3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 379664
• 分子式: C19H23ClN2O
• 平均质量: 330.85172
• 单一同位素质量: 330.14989105
• SMILES: N1(CC(Cc2cc(Cl)ccc2)(CO)CCC1)Cc1ncccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H23ClN2O/c20-17-6-3-5-16(11-17)12-19(15-23)8-4-10-22(14-19)13-18-7-1-2-9-21-18/h1-3,5-7,9,11,23H,4,8,10,12-15H2
• InChIKey: QVBIECRXUPVDQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1-(2-pyridinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1168259
• LogD (pH = 7.4): 2.8142626
• Log P: 3.273428
• 摩尔折射率: 94.2088 cm^3
• 极化性: 36.95565 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: -3.22
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5