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

• ChemBase编号: 521500
• 分子式: C22H32N4S
• 平均质量: 384.58128
• 单一同位素质量: 384.23476804
• SMILES: c1(ncc(CN(CC2CN(CCc3c(C)cccc3)CCC2)C)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C22H32N4S/c1-18-7-4-5-9-21(18)10-12-26-11-6-8-19(17-26)15-25(2)16-20-13-23-22(27-3)24-14-20/h4-5,7,9,13-14,19H,6,8,10-12,15-17H2,1-3H3
• InChIKey: AGIZCEKCPYLEDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.583263
• LogD (pH = 7.4): 1.7398973
• Log P: 4.353655
• 摩尔折射率: 118.549 cm^3
• 极化性: 45.509995 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.54
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7