N,N-diethyl-1-{3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidine-3-carboxamide

• ChemBase编号: 372504
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: C1(C(=O)N(CC)CC)CN(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)CC
• InChI: InChI=1S/C28H37N3O3/c1-3-30(4-2)27(34)23-12-8-18-31(20-23)26(33)15-17-28(16-14-25(32)29-28)19-22-11-7-10-21-9-5-6-13-24(21)22/h5-7,9-11,13,23H,3-4,8,12,14-20H2,1-2H3,(H,29,32)
• InChIKey: QKIRZIVPBILBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.317491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.633647
• LogD (pH = 7.4): 2.633648
• Log P: 2.633648
• 摩尔折射率: 134.1308 cm^3
• 极化性: 53.152523 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.07
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6