3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexylpiperidine-1-carboxamide

• ChemBase编号: 440051
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: C(=O)(N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)NC1CCCCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)NC1CCCCC1
• InChI: InChI=1S/C24H36N4O3/c29-24(25-20-5-2-1-3-6-20)28-10-4-7-21(17-28)27-13-11-26(12-14-27)16-19-8-9-22-23(15-19)31-18-30-22/h8-9,15,20-21H,1-7,10-14,16-18H2,(H,25,29)
• InChIKey: BUCGNSXNSRBJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexylpiperidine-1-carboxamide
• IUPAC传统名: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexylpiperidine-1-carboxamide
• 别名: 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-N-cyclohexyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.550482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37754443
• LogD (pH = 7.4): 2.1339655
• Log P: 2.7855
• 摩尔折射率: 120.5068 cm^3
• 极化性: 47.30796 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -3.04
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4