N-(1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 729892
• 分子式: C20H24ClFN4O2
• 平均质量: 406.8815632
• 单一同位素质量: 406.15718193
• SMILES: c1(n(ncc1)C1CCN(Cc2c(F)cccc2Cl)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1CCOC1)Nc1ccnn1C1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H24ClFN4O2/c21-17-2-1-3-18(22)16(17)12-25-9-5-15(6-10-25)26-19(4-8-23-26)24-20(27)14-7-11-28-13-14/h1-4,8,14-15H,5-7,9-13H2,(H,24,27)
• InChIKey: HPXMUQJSAYWFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-{1-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73812014
• LogD (pH = 7.4): 2.176868
• Log P: 2.3584776
• 摩尔折射率: 118.1583 cm^3
• 极化性: 40.46679 Å^3
• 极化表面积: 59.39 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: 2.34
• LOG S: -4.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5