5-chloro-2-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol

• ChemBase编号: 705002
• 分子式: C17H23ClN2O2
• 平均质量: 322.82972
• 单一同位素质量: 322.14480567
• SMILES: c1(C(=O)N2CCC(CN3CCCC3)CC2)c(cc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCC(CC1)CN1CCCC1
• InChI: InChI=1S/C17H23ClN2O2/c18-14-3-4-15(16(21)11-14)17(22)20-9-5-13(6-10-20)12-19-7-1-2-8-19/h3-4,11,13,21H,1-2,5-10,12H2
• InChIKey: HKUMPJUXTDSYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol
• IUPAC传统名: 5-chloro-2-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol
• 别名: 5-chloro-2-{[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.434263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06306983
• LogD (pH = 7.4): 1.4987613
• Log P: 1.781891
• 摩尔折射率: 89.5256 cm^3
• 极化性: 34.132977 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.39
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3