N-[2-(3-methoxyphenyl)-1-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 751632
• 分子式: C28H32N2O4S
• 平均质量: 492.62968
• 单一同位素质量: 492.20827851
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)c2ccc(SC)cc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C28H32N2O4S/c1-29(28(32)26-8-5-17-34-26)25(19-20-6-4-7-23(18-20)33-2)21-13-15-30(16-14-21)27(31)22-9-11-24(35-3)12-10-22/h4-12,17-18,21,25H,13-16,19H2,1-3H3
• InChIKey: MDMCCYMUSLWEGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[4-(methylthio)benzoyl]-4-piperidinyl}ethyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4434075
• LogD (pH = 7.4): 4.443408
• Log P: 4.443408
• 摩尔折射率: 140.7914 cm^3
• 极化性: 53.458748 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -5.71
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6