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

• ChemBase编号: 383605
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OC3CCCC3)ccc2)CC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C27H32N4O2/c32-27(22-8-2-1-3-9-22)29-26-13-16-28-31(26)23-14-17-30(18-15-23)20-21-7-6-12-25(19-21)33-24-10-4-5-11-24/h1-3,6-9,12-13,16,19,23-24H,4-5,10-11,14-15,17-18,20H2,(H,29,32)
• InChIKey: NCERUOKATNUVPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.146092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7808018
• LogD (pH = 7.4): 3.5502443
• Log P: 4.5305915
• 摩尔折射率: 142.6883 cm^3
• 极化性: 50.264492 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7