N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine

• ChemBase编号: 605904
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: n1[nH]c(cc1CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)C(C)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2n[nH]c(c2)C(C)C)C)ccc1OC
• InChI: InChI=1S/C23H36N4O2/c1-17(2)21-14-19(24-25-21)15-27-11-6-7-20(16-27)26(3)12-10-18-8-9-22(28-4)23(13-18)29-5/h8-9,13-14,17,20H,6-7,10-12,15-16H2,1-5H3,(H,24,25)
• InChIKey: AVIZEKIGHXXRMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.184746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15386425
• LogD (pH = 7.4): 1.4249407
• Log P: 3.569356
• 摩尔折射率: 119.4355 cm^3
• 极化性: 46.0347 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.31
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 6