N-[1-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase编号: 391687
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(OC2CCCC2)cc1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C26H31N5O2/c32-26(21-4-3-14-27-18-21)29-25-11-15-28-31(25)22-12-16-30(17-13-22)19-20-7-9-24(10-8-20)33-23-5-1-2-6-23/h3-4,7-11,14-15,18,22-23H,1-2,5-6,12-13,16-17,19H2,(H,29,32)
• InChIKey: KAPSBUHDXWHIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• 别名: N-(1-{1-[4-(cyclopentyloxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5505645
• LogD (pH = 7.4): 2.3230472
• Log P: 3.3129191
• 摩尔折射率: 140.5314 cm^3
• 极化性: 49.362293 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.77
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7