({2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}methyl)(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 696366
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c1(c(c(CN(Cc2nccnc2)C)cc(c1)C)C)CN1CC(CCC1)C
• Canonical SMILES: CN(Cc1cc(C)cc(c1C)CN1CCCC(C1)C)Cc1cnccn1
• InChI: InChI=1S/C22H32N4/c1-17-6-5-9-26(13-17)15-21-11-18(2)10-20(19(21)3)14-25(4)16-22-12-23-7-8-24-22/h7-8,10-12,17H,5-6,9,13-16H2,1-4H3
• InChIKey: FERXMYZZXGZOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}methyl)(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: ({2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}methyl)(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-{2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.3
• LOG S: -3.58
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.9597184
• LogD (pH = 7.4): 1.1469117
• Log P: 3.4688213
• 摩尔折射率: 109.616 cm^3
• 极化性: 42.433212 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0