(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 357666
• 分子式: C23H34N4O2S
• 平均质量: 430.60666
• 单一同位素质量: 430.24024735
• SMILES: c1(ncc(CN(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)cn1)SC
• Canonical SMILES: COCCN(Cc1cnc(nc1)SC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C23H34N4O2S/c1-28-13-12-27(17-20-14-24-23(30-3)25-15-20)16-19-8-10-26(11-9-19)18-21-6-4-5-7-22(21)29-2/h4-7,14-15,19H,8-13,16-18H2,1-3H3
• InChIKey: FWCCRALGFVKTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: 2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-{[2-(methylthio)-5-pyrimidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.243213
• LogD (pH = 7.4): 1.1763982
• Log P: 3.3053687
• 摩尔折射率: 126.3583 cm^3
• 极化性: 48.839703 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -2.38
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8