2-methyl-4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenol

• ChemBase编号: 665126
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)c1cc(c(cc1)O)C
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)c1ccc(c(c1)C)O
• InChI: InChI=1S/C19H28N2O2/c1-15-14-16(7-8-18(15)22)19(23)21-12-3-2-6-17(21)9-13-20-10-4-5-11-20/h7-8,14,17,22H,2-6,9-13H2,1H3
• InChIKey: VHSOEPMZZBTCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-methyl-4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenol
• 别名: 2-methyl-4-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 8.723264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46252304
• LogD (pH = 7.4): 0.9258542
• Log P: 1.9956638
• 摩尔折射率: 94.1896 cm^3
• 极化性: 35.853863 Å^3
• 极化表面积: 43.78 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: 2.33
• LOG S: -2.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4