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

• ChemBase编号: 535921
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: C(=O)(c1cc2c(OCO2)cc1)Nc1ccc(N2CCC(CC2)NCCC2=CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccc(cc1)N1CCC(CC1)NCCC1=CCCCC1
• InChI: InChI=1S/C27H33N3O3/c31-27(21-6-11-25-26(18-21)33-19-32-25)29-23-7-9-24(10-8-23)30-16-13-22(14-17-30)28-15-12-20-4-2-1-3-5-20/h4,6-11,18,22,28H,1-3,5,12-17,19H2,(H,29,31)
• InChIKey: RXYUEKOUQQBOOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.275844
• LogD (pH = 7.4): 1.6576438
• Log P: 4.515485
• 摩尔折射率: 133.2164 cm^3
• 极化性: 50.307285 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 4.65
• LOG S: -5.84
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7