3-({4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenol

• ChemBase编号: 562607
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)Cc1cccc(c1)O)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H29ClN2O3/c25-19-7-8-22(24(29)27-11-2-1-3-12-27)23(16-19)30-21-9-13-26(14-10-21)17-18-5-4-6-20(28)15-18/h4-8,15-16,21,28H,1-3,9-14,17H2
• InChIKey: LFYWHINSNYQFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenol
• 别名: 3-({4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.431935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7137825
• LogD (pH = 7.4): 3.4450195
• Log P: 3.8446422
• 摩尔折射率: 120.3844 cm^3
• 极化性: 46.232372 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.14
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5