2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-(4-methylpiperidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 561180
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N1CCC(CC1)C
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C22H35N3O2/c1-5-19-21(22(27)24-12-9-16(3)10-13-24)20(26)14-17(4)25(19)15-18-8-7-11-23(18)6-2/h14,16,18H,5-13,15H2,1-4H3
• InChIKey: SPOCOWRDAPEFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-(4-methylpiperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-(4-methylpiperidine-1-carbonyl)pyridin-4-one
• 别名: 2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-3-[(4-methyl-1-piperidinyl)carbonyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1677859
• LogD (pH = 7.4): 1.5623552
• Log P: 2.7895222
• 摩尔折射率: 113.4327 cm^3
• 极化性: 42.522976 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.17
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3