1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 565118
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(n(ccn1)CC)CN1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H33N5O2/c1-2-27-9-7-24-23(27)17-26-8-3-4-20(16-26)28-12-10-25(11-13-28)15-19-5-6-21-22(14-19)30-18-29-21/h5-7,9,14,20H,2-4,8,10-13,15-18H2,1H3
• InChIKey: HQUBHYKOONBLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.473959
• LogD (pH = 7.4): 0.9293614
• Log P: 2.1288583
• 摩尔折射率: 118.1877 cm^3
• 极化性: 46.17674 Å^3
• 极化表面积: 46.0 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: 7
• 质子供体: 0
• Log P: 2.77
• LOG S: -0.28
• 极化表面积: 46.0 Å^2
• 可自由旋转的化学键: 5