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

• ChemBase编号: 818805
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CN(C)C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H32N4O3/c1-22(2)15-21(26)25-7-3-4-18(14-25)24-10-8-23(9-11-24)13-17-5-6-19-20(12-17)28-16-27-19/h5-6,12,18H,3-4,7-11,13-16H2,1-2H3
• InChIKey: FMBPBGOMGMYPPZ-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-(dimethylamino)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(dimethylamino)ethanone
• 别名: (2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.2202468
• LogD (pH = 7.4): 0.055266485
• Log P: 0.9875975
• 摩尔折射率: 109.3482 cm^3
• 极化性: 42.90182 Å^3
• 极化表面积: 48.49 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: 0.65
• LOG S: -2.59
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5