N-methyl-N-(2-phenylethyl)-1-(thian-4-yl)piperidin-3-amine

• ChemBase编号: 683048
• 分子式: C19H30N2S
• 平均质量: 318.5199
• 单一同位素质量: 318.21296997
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)C1CCSCC1
• Canonical SMILES: CN(C1CCCN(C1)C1CCSCC1)CCc1ccccc1
• InChI: InChI=1S/C19H30N2S/c1-20(13-9-17-6-3-2-4-7-17)19-8-5-12-21(16-19)18-10-14-22-15-11-18/h2-4,6-7,18-19H,5,8-16H2,1H3
• InChIKey: JHOUZRQSWZSBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenylethyl)-1-(thian-4-yl)piperidin-3-amine
• IUPAC传统名: N-methyl-N-(2-phenylethyl)-1-(thian-4-yl)piperidin-3-amine
• 别名: N-methyl-N-(2-phenylethyl)-1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.63944304
• LogD (pH = 7.4): 0.78111863
• Log P: 3.540173
• 摩尔折射率: 99.0391 cm^3
• 极化性: 38.905247 Å^3
• 极化表面积: 6.48 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: 3.69
• LOG S: -2.83
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5