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

• ChemBase编号: 707472
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: c1(ncc(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)cn1)SC
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cnc(nc1)SC)C
• InChI: InChI=1S/C22H32N4OS/c1-25(17-20-14-23-22(28-3)24-15-20)16-19-9-12-26(13-10-19)11-8-18-4-6-21(27-2)7-5-18/h4-7,14-15,19H,8-13,16-17H2,1-3H3
• InChIKey: VRYYNHFDWTZPQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4271483
• LogD (pH = 7.4): 0.70738864
• Log P: 3.6410053
• 摩尔折射率: 120.0698 cm^3
• 极化性: 46.24057 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.93
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7