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

• ChemBase编号: 738019
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)N(Cc3c(ccs3)C)C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)N(Cc1sccc1C)C)C1CC1
• InChI: InChI=1S/C23H28N2O3S/c1-16-10-13-29-21(16)15-24(2)22(26)18-4-3-5-20(14-18)28-19-8-11-25(12-9-19)23(27)17-6-7-17/h3-5,10,13-14,17,19H,6-9,11-12,15H2,1-2H3
• InChIKey: XLXVJHZXEQPRNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2978392
• LogD (pH = 7.4): 3.2978396
• Log P: 3.2978396
• 摩尔折射率: 115.0582 cm^3
• 极化性: 43.857704 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -4.63
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6