1-cyclopropyl-N-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 852086
• 分子式: C16H19FN2O2
• 平均质量: 290.3326632
• 单一同位素质量: 290.14305608
• SMILES: N1(CC(C(=O)NCc2cc(F)ccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1cccc(c1)F
• InChI: InChI=1S/C16H19FN2O2/c17-13-3-1-2-11(8-13)9-18-16(21)12-4-7-15(20)19(10-12)14-5-6-14/h1-3,8,12,14H,4-7,9-10H2,(H,18,21)
• InChIKey: IBQIBAPMQMDIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.740549
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2167603
• LogD (pH = 7.4): 1.2167604
• Log P: 1.2167604
• 摩尔折射率: 76.6006 cm^3
• 极化性: 29.396027 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.65
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4