1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-phenylpiperidin-4-ol

• ChemBase编号: 326179
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-15-8-9-19-18(14-15)16(2)20(26-19)21(24)23-12-10-22(25,11-13-23)17-6-4-3-5-7-17/h3-9,14,25H,10-13H2,1-2H3
• InChIKey: KKVWEICCIBPNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-phenylpiperidin-4-ol
• 别名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-phenyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.99743
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.343507
• LogD (pH = 7.4): 3.3435068
• Log P: 3.343507
• 摩尔折射率: 101.9573 cm^3
• 极化性: 39.770218 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -6.0
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 2