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

• ChemBase编号: 363934
• 分子式: C22H34N4S
• 平均质量: 386.59716
• 单一同位素质量: 386.25041811
• SMILES: c1(ncc(s1)CN(CC1CN(CCc2c(C)cccc2)CCC1)C)N(C)C
• Canonical SMILES: CN(Cc1cnc(s1)N(C)C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H34N4S/c1-18-8-5-6-10-20(18)11-13-26-12-7-9-19(16-26)15-25(4)17-21-14-23-22(27-21)24(2)3/h5-6,8,10,14,19H,7,9,11-13,15-17H2,1-4H3
• InChIKey: AZGWRKURJRKFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-{[methyl({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)amino]methyl}-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): -0.5983282
• LogD (pH = 7.4): 1.8606683
• Log P: 4.553688
• 摩尔折射率: 118.0742 cm^3
• 极化性: 44.950172 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.66
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7