2-benzyl-N-[(1-ethylpiperidin-3-yl)methyl]-N,1-dimethyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 459848
• 分子式: C28H37N5O2
• 平均质量: 475.62568
• 单一同位素质量: 475.29472545
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N(CC1CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)CN(C(=O)c1cc(NC(=O)CC)cc2c1n(C)c(n2)Cc1ccccc1)C
• InChI: InChI=1S/C28H37N5O2/c1-5-26(34)29-22-16-23(28(35)31(3)18-21-13-10-14-33(6-2)19-21)27-24(17-22)30-25(32(27)4)15-20-11-8-7-9-12-20/h7-9,11-12,16-17,21H,5-6,10,13-15,18-19H2,1-4H3,(H,29,34)
• InChIKey: BCNPCGPJXDXTON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[(1-ethylpiperidin-3-yl)methyl]-N,1-dimethyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-benzyl-N-[(1-ethylpiperidin-3-yl)methyl]-N,3-dimethyl-6-propanamido-1,3-benzodiazole-4-carboxamide
• 别名: 2-benzyl-N-[(1-ethyl-3-piperidinyl)methyl]-N,1-dimethyl-5-(propionylamino)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.452981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19963506
• LogD (pH = 7.4): 1.8268296
• Log P: 3.562595
• 摩尔折射率: 142.3084 cm^3
• 极化性: 54.704514 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.45
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6