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

• ChemBase编号: 556852
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CCCN)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: NCCCC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H32N4O3/c22-7-1-4-21(26)25-8-2-3-18(15-25)24-11-9-23(10-12-24)14-17-5-6-19-20(13-17)28-16-27-19/h5-6,13,18H,1-4,7-12,14-16,22H2
• InChIKey: QDWOWDWFQXANCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.750307
• LogD (pH = 7.4): -2.4305983
• Log P: 0.6976431
• 摩尔折射率: 108.7333 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.61
• 极化表面积: 71.27 Å^2
• 可自由旋转的化学键: 6