N-cyclopropyl-3-{1-[4-(5-methylfuran-2-yl)benzoyl]piperidin-4-yl}propanamide

• ChemBase编号: 506598
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)c1ccc(c2oc(cc2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccc(o1)C)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C23H28N2O3/c1-16-2-10-21(28-16)18-4-6-19(7-5-18)23(27)25-14-12-17(13-15-25)3-11-22(26)24-20-8-9-20/h2,4-7,10,17,20H,3,8-9,11-15H2,1H3,(H,24,26)
• InChIKey: VDTIVRXDXLJDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[4-(5-methylfuran-2-yl)benzoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[4-(5-methylfuran-2-yl)benzoyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[4-(5-methyl-2-furyl)benzoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.438369
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.76685
• LogD (pH = 7.4): 2.7668502
• Log P: 2.7668505
• 摩尔折射率: 109.0947 cm^3
• 极化性: 42.747303 Å^3
• 极化表面积: 62.55 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: 1
• Log P: 2.67
• LOG S: -6.13
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6