2-(5-acetylthiophen-3-yl)-1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethan-1-one

• ChemBase编号: 454681
• 分子式: C22H27NO4S
• 平均质量: 401.51908
• 单一同位素质量: 401.16607935
• SMILES: c1(scc(c1)CC(=O)N1CCC(Cc2cc(OC)ccc2)(CC1)CO)C(=O)C
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCN(CC1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H27NO4S/c1-16(25)20-11-18(14-28-20)12-21(26)23-8-6-22(15-24,7-9-23)13-17-4-3-5-19(10-17)27-2/h3-5,10-11,14,24H,6-9,12-13,15H2,1-2H3
• InChIKey: FRHGCTWBVMFAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethanone
• 别名: 1-(4-{2-[4-(hydroxymethyl)-4-(3-methoxybenzyl)-1-piperidinyl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.698651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.299295
• LogD (pH = 7.4): 2.299295
• Log P: 2.2992952
• 摩尔折射率: 110.3735 cm^3
• 极化性: 42.452564 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.73
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6