N-cyclopropyl-3-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}propanamide

• ChemBase编号: 687344
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)26-19-10-6-17(7-11-19)21(25)23-13-3-4-16(14-23)5-12-20(24)22-18-8-9-18/h6-7,10-11,15-16,18H,3-5,8-9,12-14H2,1-2H3,(H,22,24)
• InChIKey: AYYJVEDLCNJGCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(4-isopropoxybenzoyl)piperidin-3-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(4-isopropoxybenzoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.435612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.553482
• LogD (pH = 7.4): 2.5534825
• Log P: 2.5534825
• 摩尔折射率: 101.9715 cm^3
• 极化性: 39.3696 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: 1.96
• LOG S: -4.31
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6