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

• ChemBase编号: 424750
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: N1(C(=O)CCSC)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H31N3O3S/c1-28-12-6-21(25)24-7-2-3-18(15-24)23-10-8-22(9-11-23)14-17-4-5-19-20(13-17)27-16-26-19/h4-5,13,18H,2-3,6-12,14-16H2,1H3
• InChIKey: VXTZJFQAHXUERN-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}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[3-(methylthio)propanoyl]-3-piperidinyl}piperazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -0.77
• 极化表面积: 45.25 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27545157
• LogD (pH = 7.4): 1.4841442
• Log P: 2.1542423
• 摩尔折射率: 113.0004 cm^3
• 极化性: 44.436142 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6