N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 563849
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: C1(C(=O)N(CCN2CCC(CC2)C)C)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N(CCN1CCC(CC1)C)C
• InChI: InChI=1S/C17H29N3O2/c1-4-7-20-13-15(12-16(20)21)17(22)18(3)10-11-19-8-5-14(2)6-9-19/h4,14-15H,1,5-13H2,2-3H3
• InChIKey: IUNCTFGZCFBLHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-methyl-N-[2-(4-methyl-1-piperidinyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4279726
• LogD (pH = 7.4): -0.704722
• Log P: 0.5504078
• 摩尔折射率: 88.7285 cm^3
• 极化性: 34.285114 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.17
• LOG S: 0.01
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6