1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 475046
• 分子式: C23H28ClN5
• 平均质量: 409.95492
• 单一同位素质量: 409.2033236
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)Cl)Cc1ccncc1
• InChI: InChI=1S/C23H28ClN5/c1-2-29(15-18-9-11-25-12-10-18)22-4-3-13-28(17-22)16-20-14-26-27-23(20)19-5-7-21(24)8-6-19/h5-12,14,22H,2-4,13,15-17H2,1H3,(H,26,27)
• InChIKey: JUKHGMZVRKTRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: 1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.473403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6208049
• LogD (pH = 7.4): 2.248619
• Log P: 4.2037644
• 摩尔折射率: 120.2917 cm^3
• 极化性: 47.567123 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 4.42
• LOG S: -3.0
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6