N-(1-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 402205
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(N(C)C)ccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C22H29N5O3/c1-25(2)19-5-3-4-16(14-19)22(29)26-11-7-18(8-12-26)27-20(6-10-23-27)24-21(28)17-9-13-30-15-17/h3-6,10,14,17-18H,7-9,11-13,15H2,1-2H3,(H,24,28)
• InChIKey: SKARJMFMMZJKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[3-(dimethylamino)benzoyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0689948
• LogD (pH = 7.4): 1.0762765
• Log P: 1.0763706
• 摩尔折射率: 127.8948 cm^3
• 极化性: 43.260212 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -5.68
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4