2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 356477
• 分子式: C24H30N2O4S
• 平均质量: 442.571
• 单一同位素质量: 442.19262845
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1sccc1C)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H30N2O4S/c1-16-10-13-31-22(16)15-25(2)24(28)20-14-19(29-3)6-7-21(20)30-18-8-11-26(12-9-18)23(27)17-4-5-17/h6-7,10,13-14,17-18H,4-5,8-9,11-12,15H2,1-3H3
• InChIKey: JRCWTOJLAFKWAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-methyl-N-[(3-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.140168
• LogD (pH = 7.4): 3.1401682
• Log P: 3.1401682
• 摩尔折射率: 121.5214 cm^3
• 极化性: 46.392204 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.15
• LOG S: -4.3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6