N,N-diethyl-1-(3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanoyl)piperidine-3-carboxamide

• ChemBase编号: 553243
• 分子式: C30H39N3O3
• 平均质量: 489.64896
• 单一同位素质量: 489.29914212
• SMILES: C1(C(=O)N(CC)CC)CN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(c3ccccc3)cc2)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1)CC
• InChI: InChI=1S/C30H39N3O3/c1-3-32(4-2)29(36)26-11-8-20-33(22-26)28(35)17-19-30(18-16-27(34)31-30)21-23-12-14-25(15-13-23)24-9-6-5-7-10-24/h5-7,9-10,12-15,26H,3-4,8,11,16-22H2,1-2H3,(H,31,34)
• InChIKey: UXLXBDYOJYCTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanoyl)piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-(3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanoyl)piperidine-3-carboxamide
• 别名: 1-{3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.07
• 极化表面积: 69.72 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.321379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2913957
• LogD (pH = 7.4): 3.2913964
• Log P: 3.2913964
• 摩尔折射率: 142.8168 cm^3
• 极化性: 56.602196 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 9