3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 841830
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: c1(CN2CCC(CCC(=O)N3CCCC3)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)CN1CCC(CC1)CCC(=O)N1CCCC1)O
• InChI: InChI=1S/C19H27ClN2O2/c20-17-4-5-18(23)16(13-17)14-21-11-7-15(8-12-21)3-6-19(24)22-9-1-2-10-22/h4-5,13,15,23H,1-3,6-12,14H2
• InChIKey: ZUXNOELDSJQFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-chloro-2-({4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.738368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05484906
• LogD (pH = 7.4): 1.510967
• Log P: 1.8312289
• 摩尔折射率: 98.101 cm^3
• 极化性: 38.006187 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.46
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5