methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}){[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine

• ChemBase编号: 396793
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1c(cc(o1)C(C)C)CN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C20H30N4O/c1-15(2)18-11-17(23-25-18)13-24(4)14-20(7-9-21-10-8-20)19-6-5-16(3)12-22-19/h5-6,11-12,15,21H,7-10,13-14H2,1-4H3
• InChIKey: IFKBLFAJPURJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}){[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine
• IUPAC传统名: [(5-isopropyl-1,2-oxazol-3-yl)methyl](methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• 别名: 1-(5-isopropylisoxazol-3-yl)-N-methyl-N-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4475503
• LogD (pH = 7.4): -0.07752785
• Log P: 2.7454796
• 摩尔折射率: 101.6456 cm^3
• 极化性: 39.194767 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.35
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6