N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(thian-4-yl)piperidin-3-amine

• ChemBase编号: 761590
• 分子式: C21H34N2O2S
• 平均质量: 378.57186
• 单一同位素质量: 378.23409934
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)C1CCSCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C2CCSCC2)C)ccc1OC
• InChI: InChI=1S/C21H34N2O2S/c1-22(12-8-17-6-7-20(24-2)21(15-17)25-3)19-5-4-11-23(16-19)18-9-13-26-14-10-18/h6-7,15,18-19H,4-5,8-14,16H2,1-3H3
• InChIKey: PIBGEIRNZDGYNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.97622246
• LogD (pH = 7.4): 0.4784475
• Log P: 3.2248306
• 摩尔折射率: 111.9655 cm^3
• 极化性: 43.893284 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -2.48
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5