4-(4-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}piperidine-1-carbonyl)pyridine

• ChemBase编号: 546067
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C2CCN(C(=O)c3ccncc3)CC2)CC1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C22H31N5O/c1-16(2)20-15-21(25-24-20)17-5-11-26(12-6-17)19-7-13-27(14-8-19)22(28)18-3-9-23-10-4-18/h3-4,9-10,15-17,19H,5-8,11-14H2,1-2H3,(H,24,25)
• InChIKey: WPRCWADCKYBOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}piperidine-1-carbonyl)pyridine
• IUPAC传统名: 4-{4-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]piperidine-1-carbonyl}pyridine
• 别名: 1'-isonicotinoyl-4-(3-isopropyl-1H-pyrazol-5-yl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 15.033937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3916728
• LogD (pH = 7.4): 0.14043552
• Log P: 1.8726848
• 摩尔折射率: 112.4444 cm^3
• 极化性: 42.513386 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.08
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4