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

• ChemBase编号: 567783
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1c[nH]nc1c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C23H29N5/c1-2-28(16-19-10-12-24-13-11-19)22-9-6-14-27(18-22)17-21-15-25-26-23(21)20-7-4-3-5-8-20/h3-5,7-8,10-13,15,22H,2,6,9,14,16-18H2,1H3,(H,25,26)
• InChIKey: PRBOYRYYJXPDCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4754505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.016818494
• LogD (pH = 7.4): 1.6114873
• Log P: 3.59972
• 摩尔折射率: 115.4869 cm^3
• 极化性: 45.760883 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: 3.66
• LOG S: -2.3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6