6-methyl-1-(3-oxo-3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 724402
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N1CCCC1)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H31N3O2/c1-16-6-5-7-20(25)23(16)15-10-19(24)22-13-8-18(9-14-22)17(2)21-11-3-4-12-21/h5-7,17-18H,3-4,8-15H2,1-2H3
• InChIKey: AUERDKPNDKCKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(3-oxo-3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-(3-oxo-3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propyl)pyridin-2-one
• 别名: 6-methyl-1-(3-oxo-3-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}propyl)-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.379908
• LogD (pH = 7.4): -1.8443784
• Log P: 1.1077956
• 摩尔折射率: 103.3896 cm^3
• 极化性: 38.838844 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: 1.87
• LOG S: -3.32
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5