1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]piperidine

• ChemBase编号: 555880
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(C(=O)C2CN(C3CCN(C(=O)C4CC4)CC3)CCC2)CC(n2nccc2)C1
• Canonical SMILES: O=C(N1CC(C1)n1cccn1)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H31N5O2/c27-20(16-4-5-16)23-11-6-18(7-12-23)24-9-1-3-17(13-24)21(28)25-14-19(15-25)26-10-2-8-22-26/h2,8,10,16-19H,1,3-7,9,11-15H2
• InChIKey: JUTNUPKRDYWSRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]piperidine
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-[3-(pyrazol-1-yl)azetidine-1-carbonyl]piperidine
• 别名: 1'-(cyclopropylcarbonyl)-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1834035
• LogD (pH = 7.4): -1.9271593
• Log P: 0.21091683
• 摩尔折射率: 117.6467 cm^3
• 极化性: 41.32872 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 0.4
• LOG S: -2.35
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4