N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1,4-dithiepan-6-yl)-N-methylpiperidin-3-amine

• ChemBase编号: 373039
• 分子式: C21H34N2O2S2
• 平均质量: 410.63686
• 单一同位素质量: 410.20617034
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)C1CSCCSC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C2CSCCSC2)C)ccc1OC
• InChI: InChI=1S/C21H34N2O2S2/c1-22(10-8-17-6-7-20(24-2)21(13-17)25-3)18-5-4-9-23(14-18)19-15-26-11-12-27-16-19/h6-7,13,18-19H,4-5,8-12,14-16H2,1-3H3
• InChIKey: CRXHCHWDTCZWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1,4-dithiepan-6-yl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1,4-dithiepan-6-yl)-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1,4-dithiepan-6-yl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61855274
• LogD (pH = 7.4): 0.9158286
• Log P: 3.32578
• 摩尔折射率: 119.8718 cm^3
• 极化性: 46.95261 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: 3.87
• LOG S: -2.71
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5