4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 826376
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2cscc2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cscc1)C1CC1
• InChI: InChI=1S/C21H24N2O3S/c24-20(22-13-15-9-12-27-14-15)16-3-5-18(6-4-16)26-19-7-10-23(11-8-19)21(25)17-1-2-17/h3-6,9,12,14,17,19H,1-2,7-8,10-11,13H2,(H,22,24)
• InChIKey: ACSPUZMQRNYDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(thiophen-3-ylmethyl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.970065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4283023
• LogD (pH = 7.4): 2.4283028
• Log P: 2.4283028
• 摩尔折射率: 105.3362 cm^3
• 极化性: 40.26262 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.18
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6