N-(1-{1-[4-(piperidin-1-ylmethyl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 420457
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C25H33N5O2/c31-24(20-8-9-20)27-23-10-13-26-30(23)22-11-16-29(17-12-22)25(32)21-6-4-19(5-7-21)18-28-14-2-1-3-15-28/h4-7,10,13,20,22H,1-3,8-9,11-12,14-18H2,(H,27,31)
• InChIKey: ANASGZXQTWAHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[4-(piperidin-1-ylmethyl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[4-(piperidin-1-ylmethyl)benzoyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[4-(1-piperidinylmethyl)benzoyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7646672
• LogD (pH = 7.4): 0.8537933
• Log P: 2.4075413
• 摩尔折射率: 137.5544 cm^3
• 极化性: 47.72168 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -6.09
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6