{2-[({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)(1,3-thiazol-2-ylmethyl)amino]ethyl}dimethylamine

• ChemBase编号: 792888
• 分子式: C22H34N4OS
• 平均质量: 402.59656
• 单一同位素质量: 402.24533273
• SMILES: n1c(scc1)CN(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(Cc1nccs1)CCN(C)C
• InChI: InChI=1S/C22H34N4OS/c1-24(2)12-13-26(18-22-23-10-14-28-22)16-19-7-6-11-25(15-19)17-20-8-4-5-9-21(20)27-3/h4-5,8-10,14,19H,6-7,11-13,15-18H2,1-3H3
• InChIKey: NFZUAMXZLWNTRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)(1,3-thiazol-2-ylmethyl)amino]ethyl}dimethylamine
• IUPAC传统名: {2-[({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)(1,3-thiazol-2-ylmethyl)amino]ethyl}dimethylamine
• 别名: N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-N',N'-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,2-ethanediamine

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6166098
• LogD (pH = 7.4): -0.4310564
• Log P: 2.7610118
• 摩尔折射率: 118.4013 cm^3
• 极化性: 46.166653 Å^3
• 极化表面积: 31.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -0.62
• 极化表面积: 31.84 Å^2