N-methyl-3-[1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 503843
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: N1(C(=O)c2cc3[nH]c(nc3cc2)C)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C25H31N5O2/c1-18-27-22-10-9-20(16-23(22)28-18)25(32)30-14-5-6-19(17-30)8-11-24(31)29(2)15-12-21-7-3-4-13-26-21/h3-4,7,9-10,13,16,19H,5-6,8,11-12,14-15,17H2,1-2H3,(H,27,28)
• InChIKey: TUYWIXYSJDKONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[1-(2-methyl-3H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(2-methyl-1H-benzimidazol-6-yl)carbonyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.358549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3102857
• LogD (pH = 7.4): 1.9132632
• Log P: 1.9304905
• 摩尔折射率: 124.0105 cm^3
• 极化性: 48.674614 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.1
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7