1-(4-methylpiperazin-1-yl)-3-[1-(thian-4-yl)piperidin-3-yl]propan-1-one

• ChemBase编号: 629742
• 分子式: C18H33N3OS
• 平均质量: 339.53912
• 单一同位素质量: 339.23443369
• SMILES: N1(CC(CCC(=O)N2CCN(CC2)C)CCC1)C1CCSCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C18H33N3OS/c1-19-9-11-20(12-10-19)18(22)5-4-16-3-2-8-21(15-16)17-6-13-23-14-7-17/h16-17H,2-15H2,1H3
• InChIKey: BNHPCSLCFTZJHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-[1-(thian-4-yl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-[1-(thian-4-yl)piperidin-3-yl]propan-1-one
• 别名: 1-methyl-4-{3-[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7065637
• LogD (pH = 7.4): -1.3629601
• Log P: 1.3145933
• 摩尔折射率: 99.5879 cm^3
• 极化性: 39.02 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.17
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4