3-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-4-methoxybenzamide

• ChemBase编号: 537979
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: n1c(sc(c1C)C)CCNC(=O)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C22H29N3O4S/c1-14-15(2)30-21(24-14)7-10-23-22(27)17-5-6-19(28-4)20(13-17)29-18-8-11-25(12-9-18)16(3)26/h5-6,13,18H,7-12H2,1-4H3,(H,23,27)
• InChIKey: DWPNIUBHZMOGEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-4-methoxybenzamide
• IUPAC传统名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-4-methoxybenzamide
• 别名: 3-[(1-acetyl-4-piperidinyl)oxy]-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.704731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4554265
• LogD (pH = 7.4): 1.4565814
• Log P: 1.4565961
• 摩尔折射率: 116.177 cm^3
• 极化性: 44.348476 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -4.91
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6