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

• ChemBase编号: 745253
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: c12ncn(c1c(NC(=O)COC)cc(C(=O)N1CCC(CC1)c1ccccc1)c2)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C30H32N4O3/c1-37-20-28(35)32-27-19-25(30(36)33-16-13-24(14-17-33)23-10-6-3-7-11-23)18-26-29(27)34(21-31-26)15-12-22-8-4-2-5-9-22/h2-11,18-19,21,24H,12-17,20H2,1H3,(H,32,35)
• InChIKey: FSLBQCLIKFLVRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.525546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.046353
• LogD (pH = 7.4): 4.1278768
• Log P: 4.129085
• 摩尔折射率: 146.2066 cm^3
• 极化性: 56.09716 Å^3
• 极化表面积: 76.46 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: 4.37
• LOG S: -6.95
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7