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

• ChemBase编号: 614794
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(C(=O)c2ccc(cc2)O)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)O)CC1CC1
• InChI: InChI=1S/C17H23NO3/c19-12-17(10-13-2-3-13)8-1-9-18(11-17)16(21)14-4-6-15(20)7-5-14/h4-7,13,19-20H,1-3,8-12H2
• InChIKey: UPSXVSJRIDTQPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.461684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9922007
• LogD (pH = 7.4): 1.9567809
• Log P: 1.9926721
• 摩尔折射率: 81.6455 cm^3
• 极化性: 31.344982 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.3
• LOG S: -1.84
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4