({2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}methyl)(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 716646
• 分子式: C23H36N4
• 平均质量: 368.55874
• 单一同位素质量: 368.29399717
• SMILES: n1(c(ncc1)C)CCN(Cc1c(c(CN2CC(CCC2)C)cc(c1)C)C)C
• Canonical SMILES: CN(Cc1cc(C)cc(c1C)CN1CCCC(C1)C)CCn1ccnc1C
• InChI: InChI=1S/C23H36N4/c1-18-7-6-9-26(15-18)17-23-14-19(2)13-22(20(23)3)16-25(5)11-12-27-10-8-24-21(27)4/h8,10,13-14,18H,6-7,9,11-12,15-17H2,1-5H3
• InChIKey: XPPVQLBADSKETI-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)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: ({2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}methyl)(methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: N-{2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]benzyl}-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7559016
• LogD (pH = 7.4): 0.67591757
• Log P: 4.128213
• 摩尔折射率: 116.2206 cm^3
• 极化性: 44.568356 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.29
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7