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

• ChemBase编号: 371940
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(c(n(nc1C)CC)C)CNC1CCN(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C28H35N5O3/c1-4-33-20(3)25(19(2)31-33)17-29-23-11-13-32(14-12-23)24-8-6-22(7-9-24)28(34)30-16-21-5-10-26-27(15-21)36-18-35-26/h5-10,15,23,29H,4,11-14,16-18H2,1-3H3,(H,30,34)
• InChIKey: JMZHAYHNSGLXOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]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): -0.14125234
• LogD (pH = 7.4): 1.1370987
• Log P: 2.9871435
• 摩尔折射率: 153.0034 cm^3
• 极化性: 53.568085 Å^3
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.22
• LOG S: -6.52
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 7