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

• ChemBase编号: 517533
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Cc1cscc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2cscc2)C)ccc1OC
• InChI: InChI=1S/C21H30N2O2S/c1-22(11-8-17-6-7-20(24-2)21(13-17)25-3)19-5-4-10-23(15-19)14-18-9-12-26-16-18/h6-7,9,12-13,16,19H,4-5,8,10-11,14-15H2,1-3H3
• InChIKey: KBMCMHIKTBONTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19657737
• LogD (pH = 7.4): 1.6489025
• Log P: 3.8770854
• 摩尔折射率: 109.2308 cm^3
• 极化性: 42.42725 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -2.49
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6