5-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 844566
• 分子式: C23H36N4S
• 平均质量: 400.62374
• 单一同位素质量: 400.26606817
• SMILES: c1(ncc(s1)CN(CC1CCN(CCc2c(C)cccc2)CC1)CC)N(C)C
• Canonical SMILES: CCN(Cc1cnc(s1)N(C)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H36N4S/c1-5-26(18-22-16-24-23(28-22)25(3)4)17-20-10-13-27(14-11-20)15-12-21-9-7-6-8-19(21)2/h6-9,16,20H,5,10-15,17-18H2,1-4H3
• InChIKey: LCSHVDKTUUEFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{[ethyl({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5954555
• LogD (pH = 7.4): 1.2664169
• Log P: 4.8689394
• 摩尔折射率: 122.9216 cm^3
• 极化性: 46.794758 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 4.66
• LOG S: -3.89
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7