N,2-dimethyl-3-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide

• ChemBase编号: 583583
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCC(C(=O)NC)C)cc1
• Canonical SMILES: CNC(=O)C(CNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C20H31N5O3/c1-15(19(26)21-2)13-22-18-4-3-16(14-23-18)20(27)25-7-5-17(6-8-25)24-9-11-28-12-10-24/h3-4,14-15,17H,5-13H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: IBWAYUKGBLQQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-3-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide
• IUPAC传统名: N,2-dimethyl-3-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide
• 别名: N,2-dimethyl-3-({5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 15.1914625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.406833
• LogD (pH = 7.4): -0.70018667
• Log P: -0.39617708
• 摩尔折射率: 109.8832 cm^3
• 极化性: 41.18256 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.56
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6