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

• ChemBase编号: 644194
• 分子式: C19H28ClN3OS
• 平均质量: 381.96312
• 单一同位素质量: 381.16416121
• SMILES: N1(C(=O)CCSC)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H28ClN3OS/c1-25-13-7-19(24)23-8-3-6-18(15-23)22-11-9-21(10-12-22)17-5-2-4-16(20)14-17/h2,4-5,14,18H,3,6-13,15H2,1H3
• InChIKey: QGHWJTDYJRPQQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1787832
• LogD (pH = 7.4): 2.8656826
• Log P: 3.3017006
• 摩尔折射率: 107.9242 cm^3
• 极化性: 41.609776 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.71
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4