1-[2-(1-methylpyrrolidin-2-yl)acetyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 351484
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)(CC1N(CCC1)C)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)CC1CCCN1C)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-21-11-5-8-17(21)14-18(23)22-12-9-19(15-20,10-13-22)16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3
• InChIKey: JORRFKFCYDVUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methylpyrrolidin-2-yl)acetyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[2-(1-methylpyrrolidin-2-yl)acetyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(1-methylpyrrolidin-2-yl)acetyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5387622
• LogD (pH = 7.4): -0.21254022
• Log P: 1.8320173
• 摩尔折射率: 91.5561 cm^3
• 极化性: 35.386696 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.27
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3