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

• ChemBase编号: 449345
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: C1CN(CC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H33N3O2/c1-2-5-22-16-24(15-21(22)4-1)29-9-3-6-23(18-29)28-12-10-27(11-13-28)17-20-7-8-25-26(14-20)31-19-30-25/h1-2,4-5,7-8,14,23-24H,3,6,9-13,15-19H2
• InChIKey: BVTFHPFITJFAQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9611324
• LogD (pH = 7.4): 1.4492377
• Log P: 3.9819946
• 摩尔折射率: 123.9954 cm^3
• 极化性: 48.57802 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: 3.71
• LOG S: -1.8
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4