1-[2-(4-cyclopropyl-4-methyl-2-oxopyrrolidin-1-yl)acetyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 743334
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CC(C2CC2)(C1)C)CC(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)CN1CC(CC1=O)(C)C1CC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-21(17-7-8-17)13-19(26)25(16-21)14-20(27)24-11-9-22(15-23,10-12-24)18-5-3-2-4-6-18/h2-6,17H,7-14,16H2,1H3
• InChIKey: XQTMUWKZHLOFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-cyclopropyl-4-methyl-2-oxopyrrolidin-1-yl)acetyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[2-(4-cyclopropyl-4-methyl-2-oxopyrrolidin-1-yl)acetyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(4-cyclopropyl-4-methyl-2-oxo-1-pyrrolidinyl)acetyl]-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• Acid pKa: 19.47712
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5941728
• LogD (pH = 7.4): 1.594173
• Log P: 1.594173
• 摩尔折射率: 103.0291 cm^3
• 极化性: 39.86443 Å^3
• 极化表面积: 64.41 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.69
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4