N-(3-chloro-2-methylphenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 556033
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Nc1c(c(Cl)ccc1)C
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C18H26ClN3O2/c1-14-16(19)6-4-7-17(14)20-18(23)22-8-3-2-5-15(22)13-21-9-11-24-12-10-21/h4,6-7,15H,2-3,5,8-13H2,1H3,(H,20,23)
• InChIKey: CJRXLARBVJEKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: N-(3-chloro-2-methylphenyl)-2-(4-morpholinylmethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.2768135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8392237
• LogD (pH = 7.4): 3.0563219
• Log P: 3.152506
• 摩尔折射率: 98.1429 cm^3
• 极化性: 37.320408 Å^3
• 极化表面积: 44.81 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: 2.74
• LOG S: -4.11
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3