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

• ChemBase编号: 463984
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: n1c(sc(c1)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2cnc(s2)C)C)ccc1OC
• InChI: InChI=1S/C21H31N3O2S/c1-16-22-13-19(27-16)15-24-10-5-6-18(14-24)23(2)11-9-17-7-8-20(25-3)21(12-17)26-4/h7-8,12-13,18H,5-6,9-11,14-15H2,1-4H3
• InChIKey: PPGGVLVOBBABKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5226075
• LogD (pH = 7.4): 0.8367211
• Log P: 3.0109403
• 摩尔折射率: 111.5582 cm^3
• 极化性: 43.311047 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.13
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6