N-{1-[1-(carbamoylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

• ChemBase编号: 404153
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC(=O)N)CCc1ccccc1
• InChI: InChI=1S/C19H25N5O2/c20-17(25)14-23-12-9-16(10-13-23)24-18(8-11-21-24)22-19(26)7-6-15-4-2-1-3-5-15/h1-5,8,11,16H,6-7,9-10,12-14H2,(H2,20,25)(H,22,26)
• InChIKey: HWZIBIHIXYMXJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(carbamoylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide
• IUPAC传统名: N-{2-[1-(carbamoylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• 别名: N-{1-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.515496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9627744
• LogD (pH = 7.4): 0.505863
• Log P: 0.70486253
• 摩尔折射率: 111.7585 cm^3
• 极化性: 38.275993 Å^3
• 极化表面积: 93.25 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: 2
• Log P: 1.18
• LOG S: -2.8
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7