2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 418023
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: c1(C(=O)NCc2sccc2)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cccs1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H26N2O4S/c1-27-17-6-7-20(19(13-17)21(25)23-14-18-3-2-12-29-18)28-16-8-10-24(11-9-16)22(26)15-4-5-15/h2-3,6-7,12-13,15-16H,4-5,8-11,14H2,1H3,(H,23,25)
• InChIKey: ZKBHQRFKUVTJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(thiophen-2-ylmethyl)benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.559459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4030704
• LogD (pH = 7.4): 2.4030704
• Log P: 2.403071
• 摩尔折射率: 111.5835 cm^3
• 极化性: 42.80344 Å^3
• 极化表面积: 67.87 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: 1.65
• LOG S: -5.25
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6