dimethyl[(4-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}phenyl)methyl]amine

• ChemBase编号: 414609
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1(c(nc[nH]1)C)CN1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1Cc1[nH]cnc1C)C
• InChI: InChI=1S/C19H28N4/c1-15-18(21-14-20-15)13-23-11-5-4-6-19(23)17-9-7-16(8-10-17)12-22(2)3/h7-10,14,19H,4-6,11-13H2,1-3H3,(H,20,21)
• InChIKey: OJCIQHIFIPCNJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}phenyl)methyl]amine
• IUPAC传统名: dimethyl[(4-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]amine
• 别名: N,N-dimethyl-1-(4-{1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.055209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4825985
• LogD (pH = 7.4): -0.012577643
• Log P: 2.423547
• 摩尔折射率: 96.992 cm^3
• 极化性: 37.4254 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.2
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5