N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 493770
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: n1n(cc(c1)CNC(=O)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H37N5O/c1-3-30-18-21(17-27-30)16-26-25(31)22-8-14-29(15-9-22)24-10-12-28(13-11-24)19-23-7-5-4-6-20(23)2/h4-7,17-18,22,24H,3,8-16,19H2,1-2H3,(H,26,31)
• InChIKey: PPAXXXULZSLKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1'-(2-methylbenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.531754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8599992
• LogD (pH = 7.4): -0.3748083
• Log P: 2.4538553
• 摩尔折射率: 138.4584 cm^3
• 极化性: 48.84483 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.82
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6