1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 358911
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C(=O)CCSC)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H31N3O2S/c1-25-19-7-5-17(6-8-19)21-11-13-22(14-12-21)18-4-3-10-23(16-18)20(24)9-15-26-2/h5-8,18H,3-4,9-16H2,1-2H3
• InChIKey: BZTWPKRUVZCDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 1-(4-methoxyphenyl)-4-{1-[3-(methylthio)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37212726
• LogD (pH = 7.4): 2.0733964
• Log P: 2.5399847
• 摩尔折射率: 109.5826 cm^3
• 极化性: 42.262463 Å^3
• 极化表面积: 36.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.71
• 极化表面积: 36.02 Å^2