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

• ChemBase编号: 327310
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)C(N)(C)C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H32N4O3/c1-21(2,22)20(26)25-7-3-4-17(14-25)24-10-8-23(9-11-24)13-16-5-6-18-19(12-16)28-15-27-18/h5-6,12,17H,3-4,7-11,13-15,22H2,1-2H3
• InChIKey: BVEVDEMGBIDGBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.760922
• LogD (pH = 7.4): -0.54648656
• Log P: 1.1734993
• 摩尔折射率: 108.4861 cm^3
• 极化性: 42.90182 Å^3
• 极化表面积: 71.27 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: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.56
• 极化表面积: 71.27 Å^2
• 可自由旋转的化学键: 4