N-(3-methoxypropyl)-1-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)cyclopropane-1-carboxamide

• ChemBase编号: 545991
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C1(C(=O)N(C2CCN(CC2)C)CCCOC)(CC1)c1ccc(cc1)C
• Canonical SMILES: COCCCN(C(=O)C1(CC1)c1ccc(cc1)C)C1CCN(CC1)C
• InChI: InChI=1S/C21H32N2O2/c1-17-5-7-18(8-6-17)21(11-12-21)20(24)23(13-4-16-25-3)19-9-14-22(2)15-10-19/h5-8,19H,4,9-16H2,1-3H3
• InChIKey: MXQJFQJAIITIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)cyclopropane-1-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-1-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)cyclopropane-1-carboxamide
• 别名: N-(3-methoxypropyl)-1-(4-methylphenyl)-N-(1-methyl-4-piperidinyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40542415
• LogD (pH = 7.4): 1.3515809
• Log P: 2.4398901
• 摩尔折射率: 102.6557 cm^3
• 极化性: 39.846474 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.86
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7