1-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 495177
• 分子式: C26H29NO3
• 平均质量: 403.51336
• 单一同位素质量: 403.21474379
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C26H29NO3/c1-4-8-20-11-12-23-22(17-20)18(2)24(30-23)25(29)27-15-13-26(14-16-27,19(3)28)21-9-6-5-7-10-21/h5-7,9-12,17H,4,8,13-16H2,1-3H3
• InChIKey: WWIYSKQNSYVXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-{1-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.358897
• LogD (pH = 7.4): 5.358897
• Log P: 5.358897
• 摩尔折射率: 119.4618 cm^3
• 极化性: 46.601936 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -6.14
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3