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

• ChemBase编号: 549113
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: N1(C(=O)CSC)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H29N3O3S/c1-27-14-20(24)23-6-2-3-17(13-23)22-9-7-21(8-10-22)12-16-4-5-18-19(11-16)26-15-25-18/h4-5,11,17H,2-3,6-10,12-15H2,1H3
• InChIKey: VUPMYAMJEXWZBF-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-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(methylthio)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.50707924
• LogD (pH = 7.4): 1.2085055
• Log P: 1.7096736
• 摩尔折射率: 108.3994 cm^3
• 极化性: 42.59889 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -0.24
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4