1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-cyclopentylpiperidin-3-yl)piperazine

• ChemBase编号: 554343
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)C1CCCC1
• Canonical SMILES: C1CC(CN(C1)C1CCCC1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H33N3O2/c1-2-5-19(4-1)25-9-3-6-20(16-25)24-12-10-23(11-13-24)15-18-7-8-21-22(14-18)27-17-26-21/h7-8,14,19-20H,1-6,9-13,15-17H2
• InChIKey: ABPOBJUYNQSHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-cyclopentylpiperidin-3-yl)piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-cyclopentylpiperidin-3-yl)piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-(1-cyclopentyl-3-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7529956
• LogD (pH = 7.4): 0.39522934
• Log P: 3.2239065
• 摩尔折射率: 108.0612 cm^3
• 极化性: 42.811092 Å^3
• 极化表面积: 28.18 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: 0
• Log P: 3.37
• LOG S: -1.12
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4