N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]-N-methylpiperidin-3-amine

• ChemBase编号: 745238
• 分子式: C23H32N2O4S
• 平均质量: 432.57618
• 单一同位素质量: 432.20827851
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C23H32N2O4S/c1-24(13-11-17-7-9-20(28-3)21(14-17)29-4)18-6-5-12-25(15-18)23(26)22-10-8-19(30-22)16-27-2/h7-10,14,18H,5-6,11-13,15-16H2,1-4H3
• InChIKey: VEZLERFEJLCRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22650711
• LogD (pH = 7.4): 1.8635008
• Log P: 3.3743367
• 摩尔折射率: 120.6952 cm^3
• 极化性: 46.298603 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.28
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6