1-{1-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 601116
• 分子式: C22H38N4O2
• 平均质量: 390.56272
• 单一同位素质量: 390.29947648
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1)C1N(CC=C)CCC1
• Canonical SMILES: C=CCN1CCCC1C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NC(C)C
• InChI: InChI=1S/C22H38N4O2/c1-4-11-25-12-5-6-20(25)22(28)26-15-9-19(10-16-26)24-13-7-18(8-14-24)21(27)23-17(2)3/h4,17-20H,1,5-16H2,2-3H3,(H,23,27)
• InChIKey: NCBJBODHTMBVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: 1'-[(1-allylpyrrolidin-2-yl)carbonyl]-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5978436
• LogD (pH = 7.4): -1.420443
• Log P: 0.94759905
• 摩尔折射率: 113.8566 cm^3
• 极化性: 44.29061 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.17
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6