N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 621321
• 分子式: C27H39N5O
• 平均质量: 449.63146
• 单一同位素质量: 449.31546089
• SMILES: c1([nH]nc(c1)CNC(=O)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C27H39N5O/c33-27(28-20-24-19-26(30-29-24)22-8-9-22)23-10-17-32(18-11-23)25-12-15-31(16-13-25)14-4-7-21-5-2-1-3-6-21/h1-3,5-6,19,22-23,25H,4,7-18,20H2,(H,28,33)(H,29,30)
• InChIKey: LXVIYTOTZBBWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.870948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5928197
• LogD (pH = 7.4): -0.075115174
• Log P: 2.8979824
• 摩尔折射率: 134.6295 cm^3
• 极化性: 51.80516 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -4.9
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 9