N-(1-{4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide

• ChemBase编号: 858654
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)N2CCC(CC2)Oc2cnccc2)cc1
• Canonical SMILES: O=C(C1CCOCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C26H29N5O4/c32-25(19-9-14-34-15-10-19)29-21-16-28-31(18-21)22-5-3-20(4-6-22)26(33)30-12-7-23(8-13-30)35-24-2-1-11-27-17-24/h1-6,11,16-19,23H,7-10,12-15H2,(H,29,32)
• InChIKey: BHZFCGFFFYWZFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide
• IUPAC传统名: N-(1-{4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)oxane-4-carboxamide
• 别名: N-[1-(4-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3820614
• LogD (pH = 7.4): 1.449343
• Log P: 1.4503117
• 摩尔折射率: 132.7325 cm^3
• 极化性: 50.315395 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.03
• LOG S: -5.87
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6