N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine

• ChemBase编号: 695978
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)c(nns1)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2snnc2C)C)ccc1OC
• InChI: InChI=1S/C20H28N4O3S/c1-14-19(28-22-21-14)20(25)24-10-5-6-16(13-24)23(2)11-9-15-7-8-17(26-3)18(12-15)27-4/h7-8,12,16H,5-6,9-11,13H2,1-4H3
• InChIKey: SDPAWRZMZCCVHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.84204304
• LogD (pH = 7.4): 0.7949511
• Log P: 2.3057864
• 摩尔折射率: 111.1277 cm^3
• 极化性: 41.988075 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.87
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5