3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-N-(pyridin-3-yl)propanamide

• ChemBase编号: 649651
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(nccc1)CCC1N(CCC(=O)Nc2cnccc2)CCCC1
• Canonical SMILES: O=C(Nc1cccnc1)CCN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H25N5O/c24-18(21-16-5-3-9-19-15-16)8-13-22-11-2-1-6-17(22)7-14-23-12-4-10-20-23/h3-5,9-10,12,15,17H,1-2,6-8,11,13-14H2,(H,21,24)
• InChIKey: NWRIYCQGIWYEHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-N-(pyridin-3-yl)propanamide
• 别名: 3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.673463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1029353
• LogD (pH = 7.4): -0.8747033
• Log P: 1.3214688
• 摩尔折射率: 106.5625 cm^3
• 极化性: 36.16221 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.73
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7