N-[2-({5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethyl]acetamide

• ChemBase编号: 565878
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)c2cnc(NCCNC(=O)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCCNC(=O)C)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)11-18(26)17-5-4-10-24(13-17)20(27)16-6-7-19(23-12-16)22-9-8-21-15(3)25/h6-7,12,14,17H,4-5,8-11,13H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: LWTGWXKRUNYJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethyl]acetamide
• IUPAC传统名: N-[2-({5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethyl]acetamide
• 别名: N-{2-[(5-{[3-(3-methylbutanoyl)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.9877405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0080543
• LogD (pH = 7.4): 1.1315851
• Log P: 1.1334316
• 摩尔折射率: 106.2293 cm^3
• 极化性: 39.759705 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.54
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8