2-hydroxy-N-[(1-methylpiperidin-3-yl)methyl]-5-(1H-pyrrol-1-yl)benzamide

• ChemBase编号: 382268
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)NCC2CN(CCC2)C)cc(n2cccc2)ccc1O
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C18H23N3O2/c1-20-8-4-5-14(13-20)12-19-18(23)16-11-15(6-7-17(16)22)21-9-2-3-10-21/h2-3,6-7,9-11,14,22H,4-5,8,12-13H2,1H3,(H,19,23)
• InChIKey: FJNATCKQHHRSOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(1-methylpiperidin-3-yl)methyl]-5-(1H-pyrrol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-[(1-methylpiperidin-3-yl)methyl]-5-(pyrrol-1-yl)benzamide
• 别名: 2-hydroxy-N-[(1-methylpiperidin-3-yl)methyl]-5-(1H-pyrrol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.441389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.252576
• LogD (pH = 7.4): 1.3859719
• Log P: 2.4508765
• 摩尔折射率: 101.9367 cm^3
• 极化性: 35.434803 Å^3
• 极化表面积: 57.5 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: 2.89
• LOG S: -3.37
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4