4-methoxy-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-4-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 863395
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(N1CCC(CC1)(OC)CC=C)Nc1c(c(C(=O)N2CCCC2)ccc1)C
• Canonical SMILES: COC1(CCN(CC1)C(=O)Nc1cccc(c1C)C(=O)N1CCCC1)CC=C
• InChI: InChI=1S/C22H31N3O3/c1-4-10-22(28-3)11-15-25(16-12-22)21(27)23-19-9-7-8-18(17(19)2)20(26)24-13-5-6-14-24/h4,7-9H,1,5-6,10-16H2,2-3H3,(H,23,27)
• InChIKey: WYPJHYSBGDAYJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-4-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-methoxy-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-4-(prop-2-en-1-yl)piperidine-1-carboxamide
• 别名: 4-allyl-4-methoxy-N-[2-methyl-3-(pyrrolidin-1-ylcarbonyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.276055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4468398
• LogD (pH = 7.4): 2.4468393
• Log P: 2.4468398
• 摩尔折射率: 113.1279 cm^3
• 极化性: 42.035725 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.84
• LOG S: -3.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5