N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 485011
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc4c(OCO4)cc3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(C(C1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1ccccc1)C
• InChI: InChI=1S/C28H34N4O3/c1-20-15-25(31(3)29-20)28(33)30(2)24(16-21-7-5-4-6-8-21)23-11-13-32(14-12-23)18-22-9-10-26-27(17-22)35-19-34-26/h4-10,15,17,23-24H,11-14,16,18-19H2,1-3H3
• InChIKey: FNASGQCECQAKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0401703
• LogD (pH = 7.4): 2.8142872
• Log P: 3.6584845
• 摩尔折射率: 147.9886 cm^3
• 极化性: 52.518585 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.22
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7