3-methyl-3-phenyl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one

• ChemBase编号: 624916
• 分子式: C20H30N2OS
• 平均质量: 346.53
• 单一同位素质量: 346.20788459
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)CC(c1ccccc1)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C20H30N2OS/c1-20(2,17-6-4-3-5-7-17)16-19(23)22-12-10-21(11-13-22)18-8-14-24-15-9-18/h3-7,18H,8-16H2,1-2H3
• InChIKey: FTDBRWREDQECII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-phenyl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 3-methyl-3-phenyl-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one
• 别名: 1-(3-methyl-3-phenylbutanoyl)-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.63
• LOG S: -4.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2

JChem

• LogD (pH = 5.5): 0.60789603
• LogD (pH = 7.4): 2.3587348
• Log P: 2.9828184
• 摩尔折射率: 103.1091 cm^3
• 极化性: 40.46283 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0