{2-[(1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)oxy]ethyl}dimethylamine

• ChemBase编号: 691363
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1CCC(CC1)OCCN(C)C
• Canonical SMILES: CN(CCOC1CCN(CC1)Cc1cc(C)cc(c1n1cccn1)C)C
• InChI: InChI=1S/C21H32N4O/c1-17-14-18(2)21(25-9-5-8-22-25)19(15-17)16-24-10-6-20(7-11-24)26-13-12-23(3)4/h5,8-9,14-15,20H,6-7,10-13,16H2,1-4H3
• InChIKey: OHVYHXPIEJEYCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)oxy]ethyl}dimethylamine
• IUPAC传统名: {2-[(1-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)oxy]ethyl}dimethylamine
• 别名: 2-({1-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]piperidin-4-yl}oxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3617995
• LogD (pH = 7.4): -0.15832922
• Log P: 3.0071344
• 摩尔折射率: 109.5394 cm^3
• 极化性: 42.391514 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.57
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7