N-cyclopropyl-1-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 831681
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C1COc2c(C1)cccc2)NC1CC1
• InChI: InChI=1S/C24H33N3O3/c28-23(25-20-5-6-20)17-7-11-26(12-8-17)21-9-13-27(14-10-21)24(29)19-15-18-3-1-2-4-22(18)30-16-19/h1-4,17,19-21H,5-16H2,(H,25,28)
• InChIKey: OIPWSGZBIHOUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0081792
• LogD (pH = 7.4): -0.55136436
• Log P: 1.3013079
• 摩尔折射率: 115.8964 cm^3
• 极化性: 45.18212 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4