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

• ChemBase编号: 336034
• 分子式: C18H27ClN2O
• 平均质量: 322.87278
• 单一同位素质量: 322.18119117
• SMILES: N1(C2CN(Cc3cc(Cl)ccc3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H27ClN2O/c19-17-4-1-3-16(11-17)12-20-8-2-5-18(13-20)21-9-6-15(14-22)7-10-21/h1,3-4,11,15,18,22H,2,5-10,12-14H2
• InChIKey: DIHVKOGQDNMIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(3-chlorophenyl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{1-[(3-chlorophenyl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• 别名: [1'-(3-chlorobenzyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72758853
• LogD (pH = 7.4): 0.6433046
• Log P: 2.7815566
• 摩尔折射率: 93.1781 cm^3
• 极化性: 36.50108 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: 2.86
• LOG S: -2.44
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4