N-methyl-2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)butanamide

• ChemBase编号: 842087
• 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(NC(C(=O)NC)CC)cc1
• Canonical SMILES: CCC(C(=O)NC)Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H31N5O3/c1-3-17(19(26)21-2)23-18-5-4-15(14-22-18)20(27)25-8-6-16(7-9-25)24-10-12-28-13-11-24/h4-5,14,16-17H,3,6-13H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: XFRLUTJOKTUHHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.780365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0711935
• LogD (pH = 7.4): -0.38802686
• Log P: -0.08488946
• 摩尔折射率: 109.6272 cm^3
• 极化性: 41.182198 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: -0.7
• LOG S: -2.75
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6