1-(4-phenylpiperazin-1-yl)-3-[1-(thiolan-3-yl)piperidin-4-yl]propan-1-one

• ChemBase编号: 625932
• 分子式: C22H33N3OS
• 平均质量: 387.58192
• 单一同位素质量: 387.23443369
• SMILES: N1(C(=O)CCC2CCN(C3CCSC3)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C22H33N3OS/c26-22(25-15-13-24(14-16-25)20-4-2-1-3-5-20)7-6-19-8-11-23(12-9-19)21-10-17-27-18-21/h1-5,19,21H,6-18H2
• InChIKey: LFXJMMAEIZOLDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylpiperazin-1-yl)-3-[1-(thiolan-3-yl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-phenylpiperazin-1-yl)-3-[1-(thiolan-3-yl)piperidin-4-yl]propan-1-one
• 别名: 1-phenyl-4-{3-[1-(tetrahydro-3-thienyl)-4-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.52195734
• LogD (pH = 7.4): 0.58904713
• Log P: 2.9118927
• 摩尔折射率: 115.452 cm^3
• 极化性: 44.55158 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: 1.66
• LOG S: -3.98
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5