1-cyclopentyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 458710
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(CC(C(=O)NCCCn2c(=O)cccc2C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C20H29N3O3/c1-15-6-4-9-18(24)22(15)13-5-12-21-20(26)16-10-11-19(25)23(14-16)17-7-2-3-8-17/h4,6,9,16-17H,2-3,5,7-8,10-14H2,1H3,(H,21,26)
• InChIKey: LLDMBEDZGBTDJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.807979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56976783
• LogD (pH = 7.4): 0.5697682
• Log P: 0.5697682
• 摩尔折射率: 102.6311 cm^3
• 极化性: 38.5362 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.44
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6