1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 476709
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCn2nccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NCCn1cccn1
• InChI: InChI=1S/C23H34N6O/c1-19-4-2-5-21(26-19)18-27-13-8-22(9-14-27)28-15-6-20(7-16-28)23(30)24-11-17-29-12-3-10-25-29/h2-5,10,12,20,22H,6-9,11,13-18H2,1H3,(H,24,30)
• InChIKey: CTBVEANTEMWNPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1'-[(6-methyl-2-pyridinyl)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.632015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3597198
• LogD (pH = 7.4): -1.7470571
• Log P: 0.65604335
• 摩尔折射率: 130.0574 cm^3
• 极化性: 46.180874 Å^3
• 极化表面积: 66.29 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.95
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7