N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 368360
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C23H28N4O3/c28-23(18-6-7-20-21(14-18)30-16-29-20)25-22-8-11-24-27(22)19-9-12-26(13-10-19)15-17-4-2-1-3-5-17/h1-2,6-8,11,14,17,19H,3-5,9-10,12-13,15-16H2,(H,25,28)
• InChIKey: PBUOGKUWSXQAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47363833
• LogD (pH = 7.4): 0.45027724
• Log P: 2.9846828
• 摩尔折射率: 127.8278 cm^3
• 极化性: 44.059948 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.75
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5