1-[1-(5-amino-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 769744
• 分子式: C23H32N6O2
• 平均质量: 424.53918
• 单一同位素质量: 424.25867429
• SMILES: c1(cc([nH]n1)N)C(=O)N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1n[nH]c(c1)N)NCCc1ccccc1
• InChI: InChI=1S/C23H32N6O2/c24-21-15-20(26-27-21)23(31)28-13-9-19(10-14-28)29-12-4-7-18(16-29)22(30)25-11-8-17-5-2-1-3-6-17/h1-3,5-6,15,18-19H,4,7-14,16H2,(H,25,30)(H3,24,26,27)
• InChIKey: YPWMDMFNUBKONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-amino-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-amino-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-[(5-amino-1H-pyrazol-3-yl)carbonyl]-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.693004
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4619272
• LogD (pH = 7.4): -1.1316817
• Log P: 0.7174049
• 摩尔折射率: 121.9644 cm^3
• 极化性: 45.933388 Å^3
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.07
• LOG S: -3.67
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 6