N-cyclopropyl-1-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 795006
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(c1c(cco1)C)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1occc1C)NC1CC1
• InChI: InChI=1S/C20H29N3O3/c1-14-8-12-26-18(14)20(25)22-10-6-17(7-11-22)23-9-2-3-15(13-23)19(24)21-16-4-5-16/h8,12,15-17H,2-7,9-11,13H2,1H3,(H,21,24)
• InChIKey: WAJMLXILNQWIKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(3-methyl-2-furoyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.528089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.363164
• LogD (pH = 7.4): -0.9772587
• Log P: 0.9830285
• 摩尔折射率: 99.971 cm^3
• 极化性: 38.149406 Å^3
• 极化表面积: 65.79 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: 0.53
• LOG S: -4.08
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4