N-[(1-ethylpiperidin-3-yl)methyl]-5-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 359203
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: c1(C(=O)N(CC2CN(CCC2)CC)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(CC1CCCN(C1)CC)C)CCc1ccccc1
• InChI: InChI=1S/C28H37N5O3/c1-4-32-13-8-11-22(18-32)17-31(2)28(35)24-15-23(30-26(34)19-36-3)16-25-27(24)33(20-29-25)14-12-21-9-6-5-7-10-21/h5-7,9-10,15-16,20,22H,4,8,11-14,17-19H2,1-3H3,(H,30,34)
• InChIKey: QDWBIWAGSGGHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-5-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-6-(2-methoxyacetamido)-N-methyl-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-[(1-ethyl-3-piperidinyl)methyl]-5-[(methoxyacetyl)amino]-N-methyl-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.374605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58229
• LogD (pH = 7.4): 1.0112486
• Log P: 2.7436671
• 摩尔折射率: 144.3399 cm^3
• 极化性: 55.38941 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.56
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8