2-methoxy-N-[1-methyl-2-phenyl-5-(4-phenylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-7-yl]acetamide

• ChemBase编号: 655271
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)N1CCC(CC1)c1ccccc1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H30N4O3/c1-32-27-24(30-26(34)19-36-2)17-23(18-25(27)31-28(32)22-11-7-4-8-12-22)29(35)33-15-13-21(14-16-33)20-9-5-3-6-10-20/h3-12,17-18,21H,13-16,19H2,1-2H3,(H,30,34)
• InChIKey: ZLCZEHXAPWYVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-methyl-2-phenyl-5-(4-phenylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-7-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[3-methyl-2-phenyl-6-(4-phenylpiperidine-1-carbonyl)-1,3-benzodiazol-4-yl]acetamide
• 别名: 2-methoxy-N-{1-methyl-2-phenyl-5-[(4-phenyl-1-piperidinyl)carbonyl]-1H-benzimidazol-7-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.539719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.116348
• LogD (pH = 7.4): 4.1403747
• Log P: 4.140721
• 摩尔折射率: 151.9406 cm^3
• 极化性: 55.012016 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.37
• LOG S: -7.22
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5