N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 686216
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)(C1CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H28N2O3/c1-14(2)21-9-7-16(8-10-21)20(23)22(17-4-5-17)12-15-3-6-18-19(11-15)25-13-24-18/h3,6,11,14,16-17H,4-5,7-10,12-13H2,1-2H3
• InChIKey: JFTFTMRRYWYOOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-isopropylpiperidine-4-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-isopropylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.84495217
• LogD (pH = 7.4): 0.56395936
• Log P: 2.4903438
• 摩尔折射率: 96.7437 cm^3
• 极化性: 38.005688 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.23
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5