N-(2-phenylethyl)-1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 490241
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: N1(C2CCN(CC2)CCCn2nccc2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCn1cccn1)NCCc1ccccc1
• InChI: InChI=1S/C25H37N5O/c31-25(26-14-8-22-6-2-1-3-7-22)23-9-20-29(21-10-23)24-11-18-28(19-12-24)15-5-17-30-16-4-13-27-30/h1-4,6-7,13,16,23-24H,5,8-12,14-15,17-21H2,(H,26,31)
• InChIKey: FOMFHWDMVSAGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-1-{1-[3-(pyrazol-1-yl)propyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2-phenylethyl)-1'-[3-(1H-pyrazol-1-yl)propyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.009197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4046555
• LogD (pH = 7.4): -0.88647187
• Log P: 2.0094948
• 摩尔折射率: 137.7654 cm^3
• 极化性: 48.92938 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.93
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 9