N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-(2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide

• ChemBase编号: 481917
• 分子式: C27H33N5O4S
• 平均质量: 523.64702
• 单一同位素质量: 523.22532556
• SMILES: S1(=O)(=O)CC(NC(=O)COc2c(cc(cc2)c2ccccc2)CN2CCC(c3n(cnn3)C)CC2)CC1
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)COc1ccc(cc1CN1CCC(CC1)c1nncn1C)c1ccccc1
• InChI: InChI=1S/C27H33N5O4S/c1-31-19-28-30-27(31)21-9-12-32(13-10-21)16-23-15-22(20-5-3-2-4-6-20)7-8-25(23)36-17-26(33)29-24-11-14-37(34,35)18-24/h2-8,15,19,21,24H,9-14,16-18H2,1H3,(H,29,33)
• InChIKey: WKBGIHCHJQHAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(2-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-2-[(3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]methyl}-4-biphenylyl)oxy]acetamide

理论计算性质

JChem

• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 13.83343
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2414505
• LogD (pH = 7.4): -0.48625824
• Log P: 0.6165183
• 摩尔折射率: 143.8592 cm^3
• 极化性: 56.703445 Å^3

Provided by Chembridge

• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 8
• 质子供体: 1
• Log P: 0.56
• LOG S: -4.74