ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 539759
• 分子式: C23H34N4OS
• 平均质量: 414.60726
• 单一同位素质量: 414.24533273
• SMILES: c1(ncc(CN(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)cn1)SC
• Canonical SMILES: CCN(Cc1cnc(nc1)SC)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H34N4OS/c1-4-26(18-21-14-24-23(29-3)25-15-21)16-20-8-6-11-27(17-20)12-10-19-7-5-9-22(13-19)28-2/h5,7,9,13-15,20H,4,6,8,10-12,16-18H2,1-3H3
• InChIKey: CHPMRIPEFGFRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-{[2-(methylthio)-5-pyrimidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.018835
• LogD (pH = 7.4): 1.7211834
• Log P: 4.03937
• 摩尔折射率: 124.7196 cm^3
• 极化性: 48.08581 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.03
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7