1-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}piperidine-2-carboxamide

• ChemBase编号: 511061
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(N2CCOCC2)c(CNC(=O)C2N(C)CCCC2)cccn1
• Canonical SMILES: CN1CCCCC1C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H26N4O2/c1-20-8-3-2-6-15(20)17(22)19-13-14-5-4-7-18-16(14)21-9-11-23-12-10-21/h4-5,7,15H,2-3,6,8-13H2,1H3,(H,19,22)
• InChIKey: DHOZBRDCELHRCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}piperidine-2-carboxamide
• IUPAC传统名: 1-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}piperidine-2-carboxamide
• 别名: 1-methyl-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.216613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4574779
• LogD (pH = 7.4): 0.68828624
• Log P: 1.1380103
• 摩尔折射率: 90.9512 cm^3
• 极化性: 34.638332 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.38
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4