N-[2-(methoxymethyl)-1-methyl-7-(3-phenylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]-2-phenylacetamide

• ChemBase编号: 627845
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C30H32N4O3/c1-33-27(20-37-2)32-26-18-24(31-28(35)16-21-10-5-3-6-11-21)17-25(29(26)33)30(36)34-15-9-14-23(19-34)22-12-7-4-8-13-22/h3-8,10-13,17-18,23H,9,14-16,19-20H2,1-2H3,(H,31,35)
• InChIKey: HMIASULYZCXZQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.242299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.142683
• LogD (pH = 7.4): 4.1511984
• Log P: 4.151309
• 摩尔折射率: 145.9246 cm^3
• 极化性: 56.17136 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -7.35
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6