N-[2-(naphthalen-1-yl)propan-2-yl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 685499
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)CCC(C(=O)NC(c2c3c(ccc2)cccc3)(C)C)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NC(c1cccc2c1cccc2)(C)C
• InChI: InChI=1S/C26H33N3O3/c1-26(2,22-11-5-9-19-8-3-4-10-21(19)22)27-25(32)20-13-14-24(31)29(18-20)17-7-16-28-15-6-12-23(28)30/h3-5,8-11,20H,6-7,12-18H2,1-2H3,(H,27,32)
• InChIKey: VOJQYWLSDOJSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(naphthalen-1-yl)propan-2-yl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(naphthalen-1-yl)propan-2-yl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[1-methyl-1-(1-naphthyl)ethyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.212794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8276237
• LogD (pH = 7.4): 1.827624
• Log P: 1.827624
• 摩尔折射率: 124.7312 cm^3
• 极化性: 49.462696 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.34
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7