3-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)piperidin-3-ol

• ChemBase编号: 472513
• 分子式: C17H26ClN3O
• 平均质量: 323.86084
• 单一同位素质量: 323.17644015
• SMILES: N1(CC2(O)CNCCC2)CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C17H26ClN3O/c18-16-4-1-3-15(11-16)12-20-7-9-21(10-8-20)14-17(22)5-2-6-19-13-17/h1,3-4,11,19,22H,2,5-10,12-14H2
• InChIKey: BWQLWELOYCPPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)piperidin-3-ol
• IUPAC传统名: 3-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)piperidin-3-ol
• 别名: 3-{[4-(3-chlorobenzyl)piperazin-1-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.05035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1781552
• LogD (pH = 7.4): -0.87049735
• Log P: 1.7006347
• 摩尔折射率: 91.5731 cm^3
• 极化性: 36.184822 Å^3
• 极化表面积: 38.74 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.58
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 4