N-cyclopentyl-4-[4-({[4-(1H-pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]benzamide

• ChemBase编号: 534253
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: n1(nccc1)c1ccc(CNC2CCN(c3ccc(C(=O)NC4CCCC4)cc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccc(cc1)n1cccn1)NC1CCCC1
• InChI: InChI=1S/C27H33N5O/c33-27(30-24-4-1-2-5-24)22-8-12-25(13-9-22)31-18-14-23(15-19-31)28-20-21-6-10-26(11-7-21)32-17-3-16-29-32/h3,6-13,16-17,23-24,28H,1-2,4-5,14-15,18-20H2,(H,30,33)
• InChIKey: IRLRZFDMAJMGDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76232123
• LogD (pH = 7.4): 1.6632369
• Log P: 3.9643576
• 摩尔折射率: 134.0056 cm^3
• 极化性: 51.313652 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 4.13
• LOG S: -6.99
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7