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

• ChemBase编号: 776912
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: n1c(scc1)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2nccs2)C)ccc1OC
• InChI: InChI=1S/C20H29N3O2S/c1-22(11-8-16-6-7-18(24-2)19(13-16)25-3)17-5-4-10-23(14-17)15-20-21-9-12-26-20/h6-7,9,12-13,17H,4-5,8,10-11,14-15H2,1-3H3
• InChIKey: FHXQQYPOROAWNT-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-thiazol-2-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,3-thiazol-2-ylmethyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,3-thiazol-2-ylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.58409756
• LogD (pH = 7.4): 0.68482876
• Log P: 2.8286026
• 摩尔折射率: 106.6604 cm^3
• 极化性: 41.552204 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: 2.96
• LOG S: -1.69
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6