2-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)piperidin-1-yl]acetamide

• ChemBase编号: 661645
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)C1CCN(CC1)CC(=O)N)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c21-15-20(17-4-2-1-3-5-17)8-12-24(13-9-20)19(26)16-6-10-23(11-7-16)14-18(22)25/h1-5,16H,6-14H2,(H2,22,25)
• InChIKey: BBSKQLVPQJBWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)piperidin-1-yl]acetamide
• IUPAC传统名: 2-[4-(4-cyano-4-phenylpiperidine-1-carbonyl)piperidin-1-yl]acetamide
• 别名: 2-{4-[(4-cyano-4-phenylpiperidin-1-yl)carbonyl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.977279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3351599
• LogD (pH = 7.4): 0.17138632
• Log P: 0.3956081
• 摩尔折射率: 99.8496 cm^3
• 极化性: 38.43865 Å^3
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.6
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 4