1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 516821
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)C(C)C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CC(C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)21(25)24-7-3-4-18(14-24)23-10-8-22(9-11-23)13-17-5-6-19-20(12-17)27-15-26-19/h5-6,12,16,18H,3-4,7-11,13-15H2,1-2H3
• InChIKey: XKNDZYOUZILPQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.039343435
• LogD (pH = 7.4): 1.7123808
• Log P: 2.339621
• 摩尔折射率: 105.1206 cm^3
• 极化性: 41.374126 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: 1.54
• LOG S: -3.24
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4