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

• ChemBase编号: 795075
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H23ClN2O3/c18-15-11-13(4-5-16(15)21)17(22)20-6-2-1-3-14(20)12-19-7-9-23-10-8-19/h4-5,11,14,21H,1-3,6-10,12H2
• InChIKey: NUZVXTZUCJOUGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1291623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0995225
• LogD (pH = 7.4): 1.6494424
• Log P: 1.8093401
• 摩尔折射率: 90.6213 cm^3
• 极化性: 34.86147 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.1
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3