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

• ChemBase编号: 734522
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: N1(C(=O)c2cscc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2cscc2)C)ccc1OC
• InChI: InChI=1S/C21H28N2O3S/c1-22(11-8-16-6-7-19(25-2)20(13-16)26-3)18-5-4-10-23(14-18)21(24)17-9-12-27-15-17/h6-7,9,12-13,15,18H,4-5,8,10-11,14H2,1-3H3
• InChIKey: MQKPRGUQZLBSRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08584075
• LogD (pH = 7.4): 1.7228266
• Log P: 3.233681
• 摩尔折射率: 109.5599 cm^3
• 极化性: 41.910873 Å^3
• 极化表面积: 42.01 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: 3.22
• LOG S: -3.37
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5