N-(2-methoxyethyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 788648
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1cc(ccc1)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C22H33N3O3/c1-17-5-3-6-18(15-17)22(27)24-12-8-20(9-13-24)25-11-4-7-19(16-25)21(26)23-10-14-28-2/h3,5-6,15,19-20H,4,7-14,16H2,1-2H3,(H,23,26)
• InChIKey: SGTCPXRPXWMGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-(3-methylbenzoyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.636285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9748077
• LogD (pH = 7.4): -0.68943673
• Log P: 1.4102418
• 摩尔折射率: 111.4124 cm^3
• 极化性: 42.678318 Å^3
• 极化表面积: 61.88 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: 0.92
• LOG S: -2.81
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6