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

• ChemBase编号: 688575
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: N1(C(Cc2ccc(F)cc2)C)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H29FN2O/c1-15(14-17-2-5-18(21)6-3-17)23-12-10-16(11-13-23)4-9-20(24)22-19-7-8-19/h2-3,5-6,15-16,19H,4,7-14H2,1H3,(H,22,24)
• InChIKey: PULLMNBYRRLZAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.087708
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.057502467
• LogD (pH = 7.4): 1.1463617
• Log P: 3.3511596
• 摩尔折射率: 95.479 cm^3
• 极化性: 36.958366 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.64
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7