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

• ChemBase编号: 786808
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)ncsc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2cscn2)C)ccc1OC
• InChI: InChI=1S/C20H27N3O3S/c1-22(10-8-15-6-7-18(25-2)19(11-15)26-3)16-5-4-9-23(12-16)20(24)17-13-27-14-21-17/h6-7,11,13-14,16H,4-5,8-10,12H2,1-3H3
• InChIKey: KIWUNXOYBGDYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,3-thiazole-4-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,3-thiazole-4-carbonyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,3-thiazol-4-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• LogD (pH = 7.4): 0.9870644
• Log P: 2.4978821
• 摩尔折射率: 107.2905 cm^3
• 极化性: 41.052784 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6499373

Provided by Chembridge

• Log P: 2.17
• LOG S: -2.4
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0