N-cyclopropyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 712003
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1)c1cc(ccc1)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(c1)C)NC1CC1
• InChI: InChI=1S/C22H31N3O2/c1-16-3-2-4-18(15-16)22(27)25-13-9-20(10-14-25)24-11-7-17(8-12-24)21(26)23-19-5-6-19/h2-4,15,17,19-20H,5-14H2,1H3,(H,23,26)
• InChIKey: JHZQYKSTAKNEOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5364698
• LogD (pH = 7.4): -0.06941677
• Log P: 1.7668744
• 摩尔折射率: 107.7341 cm^3
• 极化性: 41.254257 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.97
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4