N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 571644
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C25H30N4O2/c1-27(24(30)12-14-29-23-11-5-4-10-22(23)26-25(29)31)20-9-6-13-28(17-20)21-15-18-7-2-3-8-19(18)16-21/h2-5,7-8,10-11,20-21H,6,9,12-17H2,1H3,(H,26,31)
• InChIKey: VDVOIDWTBUSJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.913431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.029452788
• LogD (pH = 7.4): 1.5888268
• Log P: 3.1428132
• 摩尔折射率: 123.088 cm^3
• 极化性: 46.573524 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.27
• LOG S: -4.8
• 极化表面积: 61.34 Å^2
• 可自由旋转的化学键: 5