4-{2-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase编号: 842710
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1n(ccc1)C)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cccn1C
• InChI: InChI=1S/C19H24N2O2/c1-20-13-4-6-18(20)19(23)21-14-3-2-5-16(21)10-7-15-8-11-17(22)12-9-15/h4,6,8-9,11-13,16,22H,2-3,5,7,10,14H2,1H3
• InChIKey: DVRFNBSBOISUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5590277
• LogD (pH = 7.4): 3.555698
• Log P: 3.5590703
• 摩尔折射率: 92.2245 cm^3
• 极化性: 34.991703 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.46
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4