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

• ChemBase编号: 550358
• 分子式: C23H35N5
• 平均质量: 381.5575
• 单一同位素质量: 381.28924615
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1c[nH]nc1C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C23H35N5/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/h10-13,15,20,22H,2-9,14,16-18H2,1H3,(H,25,26)
• InChIKey: HLHUWLVOTQYWKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36149225
• LogD (pH = 7.4): 1.9593679
• Log P: 3.8115168
• 摩尔折射率: 116.5164 cm^3
• 极化性: 44.98526 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: 4.2
• LOG S: -2.9
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6