4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 548974
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(C(=O)c2ccc(C#N)cc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)C#N)CC1CC1
• InChI: InChI=1S/C18H22N2O2/c19-11-15-4-6-16(7-5-15)17(22)20-9-1-8-18(12-20,13-21)10-14-2-3-14/h4-7,14,21H,1-3,8-10,12-13H2
• InChIKey: NFTHMDRAHSFUOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile
• 别名: 4-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1523335
• LogD (pH = 7.4): 2.1523335
• Log P: 2.1523335
• 摩尔折射率: 85.3862 cm^3
• 极化性: 32.5673 Å^3
• 极化表面积: 64.33 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: 1
• Log P: 1.32
• LOG S: -2.77
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 4