1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 590698
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(C2CN(Cc3nc(ccc3)C)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H32N4O2/c1-19-4-2-5-21(25-19)16-27-9-3-6-22(17-27)28-12-10-26(11-13-28)15-20-7-8-23-24(14-20)30-18-29-23/h2,4-5,7-8,14,22H,3,6,9-13,15-18H2,1H3
• InChIKey: PVEMXEDYAGBFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(6-methyl-2-pyridinyl)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): -1.2704438
• LogD (pH = 7.4): 1.3114866
• Log P: 2.5888474
• 摩尔折射率: 118.173 cm^3
• 极化性: 46.632812 Å^3
• 极化表面积: 41.07 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: 0
• Log P: 3.4
• LOG S: -0.66
• 极化表面积: 41.07 Å^2
• 可自由旋转的化学键: 5