N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 329585
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(c(nn(c1C)C)C)C(NC1CCN(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CC1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC(c1c(C)nn(c1C)C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H35N5O3/c1-18(27-19(2)31-32(4)20(27)3)30-23-11-13-33(14-12-23)24-8-6-22(7-9-24)28(34)29-16-21-5-10-25-26(15-21)36-17-35-25/h5-10,15,18,23,30H,11-14,16-17H2,1-4H3,(H,29,34)
• InChIKey: GVTWFUPCQJONMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[1-(trimethylpyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-{[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.680733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.09850148
• LogD (pH = 7.4): 1.122588
• Log P: 3.0469105
• 摩尔折射率: 152.6736 cm^3
• 极化性: 53.56787 Å^3
• 极化表面积: 80.65 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: 2
• Log P: 3.0
• LOG S: -6.34
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 7