3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(thiophen-3-yl)propan-2-yl]benzamide

• ChemBase编号: 456962
• 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)NC(Cc3cscc3)C)ccc2)CC1)C1CC1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1)Cc1cscc1
• InChI: InChI=1S/C23H28N2O3S/c1-16(13-17-9-12-29-15-17)24-22(26)19-3-2-4-21(14-19)28-20-7-10-25(11-8-20)23(27)18-5-6-18/h2-4,9,12,14-16,18,20H,5-8,10-11,13H2,1H3,(H,24,26)
• InChIKey: HAHOCCSNJVZWTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.695458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1335385
• LogD (pH = 7.4): 3.133539
• Log P: 3.133539
• 摩尔折射率: 114.51 cm^3
• 极化性: 43.939316 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7