1-[1-(2-hydroxyethyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 732278
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(C1CN(CCC1)CCO)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: OCCN1CCCC(C1)C(=O)N1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c21-16-20(18-6-2-1-3-7-18)8-11-23(12-9-20)19(25)17-5-4-10-22(15-17)13-14-24/h1-3,6-7,17,24H,4-5,8-15H2
• InChIKey: VDKIBZWCMJEFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-hydroxyethyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[1-(2-hydroxyethyl)piperidine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-{[1-(2-hydroxyethyl)piperidin-3-yl]carbonyl}-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.593214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9588827
• LogD (pH = 7.4): -0.3229235
• Log P: 1.1903728
• 摩尔折射率: 98.0811 cm^3
• 极化性: 37.84512 Å^3
• 极化表面积: 67.57 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: 1.73
• LOG S: -3.43
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4