N-cyclopropyl-1-[1-(2,6-dihydroxybenzoyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 495467
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C(=O)(c1c(O)cccc1O)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1c(O)cccc1O)NC1CC1
• InChI: InChI=1S/C21H29N3O4/c25-17-2-1-3-18(26)19(17)21(28)24-12-8-16(9-13-24)23-10-6-14(7-11-23)20(27)22-15-4-5-15/h1-3,14-16,25-26H,4-13H2,(H,22,27)
• InChIKey: ZQLCKWWCYRUVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2,6-dihydroxybenzoyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2,6-dihydroxybenzoyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(2,6-dihydroxybenzoyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.226223
• LogD (pH = 7.4): 0.29664755
• Log P: 0.6544281
• 摩尔折射率: 106.6547 cm^3
• 极化性: 40.73265 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.949791

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.64
• LOG S: -1.99
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4