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

• ChemBase编号: 567303
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C2CN(Cc3nc[nH]c3)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: C1CN(CC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1c[nH]cn1
• InChI: InChI=1S/C21H29N5O2/c1-2-19(14-25(5-1)13-18-11-22-15-23-18)26-8-6-24(7-9-26)12-17-3-4-20-21(10-17)28-16-27-20/h3-4,10-11,15,19H,1-2,5-9,12-14,16H2,(H,22,23)
• InChIKey: ALIPUZSTOBSJHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2070718
• LogD (pH = 7.4): 0.2815095
• Log P: 1.5566797
• 摩尔折射率: 108.6932 cm^3
• 极化性: 42.57347 Å^3
• 极化表面积: 56.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -0.18
• 极化表面积: 56.86 Å^2
• 可自由旋转的化学键: 5