1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 687793
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)C2(CC2)C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H31N3O3/c1-22(6-7-22)21(26)25-8-2-3-18(15-25)24-11-9-23(10-12-24)14-17-4-5-19-20(13-17)28-16-27-19/h4-5,13,18H,2-3,6-12,14-16H2,1H3
• InChIKey: ZRTCGUBSLMECPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09695323
• LogD (pH = 7.4): 1.8405263
• Log P: 2.4319096
• 摩尔折射率: 107.8194 cm^3
• 极化性: 42.48779 Å^3
• 极化表面积: 45.25 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: 2.33
• LOG S: -0.65
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4