N-ethyl-1-(5-methyl-1H-pyrazole-3-carbonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 348618
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1n[nH]c(c1)C)Cc1ccncc1
• InChI: InChI=1S/C18H25N5O/c1-3-22(12-15-6-8-19-9-7-15)16-5-4-10-23(13-16)18(24)17-11-14(2)20-21-17/h6-9,11,16H,3-5,10,12-13H2,1-2H3,(H,20,21)
• InChIKey: QSVRAGHCOWYAPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(5-methyl-1H-pyrazole-3-carbonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-(5-methyl-1H-pyrazole-3-carbonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.900139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3786752
• LogD (pH = 7.4): 0.37092695
• Log P: 1.5086516
• 摩尔折射率: 95.8295 cm^3
• 极化性: 35.964138 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.49
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4