3-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 733945
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C23H32N4O2/c1-17-15-18(2)25-22(17)23(29)27-13-6-7-19(16-27)9-10-21(28)26(3)14-11-20-8-4-5-12-24-20/h4-5,8,12,15,19,25H,6-7,9-11,13-14,16H2,1-3H3
• InChIKey: BEKLJZAODWDORT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.077731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1900618
• LogD (pH = 7.4): 2.2334511
• Log P: 2.2340355
• 摩尔折射率: 115.4865 cm^3
• 极化性: 43.83194 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.15
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7