1-[(3-chlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 645391
• 分子式: C17H25ClN2O
• 平均质量: 308.8462
• 单一同位素质量: 308.16554111
• SMILES: N1(CC(CN2CCCC2)(O)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H25ClN2O/c18-16-6-3-5-15(11-16)12-20-10-4-7-17(21,14-20)13-19-8-1-2-9-19/h3,5-6,11,21H,1-2,4,7-10,12-14H2
• InChIKey: CCFLGKUKLJNXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(3-chlorobenzyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.041071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8591592
• LogD (pH = 7.4): 0.073347606
• Log P: 2.6423604
• 摩尔折射率: 88.3587 cm^3
• 极化性: 34.658276 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: 3.04
• LOG S: -3.04
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4