N-(2-chloropyridin-3-yl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 690400
• 分子式: C16H23ClN4O2
• 平均质量: 338.83242
• 单一同位素质量: 338.15095368
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Nc1c(nccc1)Cl
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)Nc1cccnc1Cl
• InChI: InChI=1S/C16H23ClN4O2/c17-15-14(5-3-6-18-15)19-16(22)21-7-2-1-4-13(21)12-20-8-10-23-11-9-20/h3,5-6,13H,1-2,4,7-12H2,(H,19,22)
• InChIKey: UBKJYOJYZLPLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloropyridin-3-yl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloropyridin-3-yl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: N-(2-chloropyridin-3-yl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.256754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38486415
• LogD (pH = 7.4): 1.5566266
• Log P: 1.6415895
• 摩尔折射率: 92.0061 cm^3
• 极化性: 34.762264 Å^3
• 极化表面积: 57.7 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: 0.88
• LOG S: -2.42
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3