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

• ChemBase编号: 678293
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(=O)NCCc2ccccc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)NCCc1ccccc1
• InChI: InChI=1S/C26H34N4O3/c31-26(27-11-10-21-5-2-1-3-6-21)30-12-4-7-23(19-30)29-15-13-28(14-16-29)18-22-8-9-24-25(17-22)33-20-32-24/h1-3,5-6,8-9,17,23H,4,7,10-16,18-20H2,(H,27,31)
• InChIKey: JIFCMVSFBWCQCQ-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-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.598978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59140855
• LogD (pH = 7.4): 2.3478293
• Log P: 2.999364
• 摩尔折射率: 128.8602 cm^3
• 极化性: 50.262657 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -3.57
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 6