1-{1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 482633
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: c1(c(cc(cc1OCC)CN1CCC(N2CCC(CC2)O)CC1)Cl)O
• Canonical SMILES: CCOc1cc(CN2CCC(CC2)N2CCC(CC2)O)cc(c1O)Cl
• InChI: InChI=1S/C19H29ClN2O3/c1-2-25-18-12-14(11-17(20)19(18)24)13-21-7-3-15(4-8-21)22-9-5-16(23)6-10-22/h11-12,15-16,23-24H,2-10,13H2,1H3
• InChIKey: VBNOEMKZZDYGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-(3-chloro-5-ethoxy-4-hydroxybenzyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.415729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0549707
• LogD (pH = 7.4): -0.32086524
• Log P: 0.5817919
• 摩尔折射率: 101.7736 cm^3
• 极化性: 39.65652 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.41
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5