1-({[(3-chloro-4-fluorophenyl)methyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 621035
• 分子式: C15H19ClFN3O2
• 平均质量: 327.7816632
• 单一同位素质量: 327.11498276
• SMILES: C(=O)(C1CCN(CC(=O)NCc2cc(c(cc2)F)Cl)CC1)N
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H19ClFN3O2/c16-12-7-10(1-2-13(12)17)8-19-14(21)9-20-5-3-11(4-6-20)15(18)22/h1-2,7,11H,3-6,8-9H2,(H2,18,22)(H,19,21)
• InChIKey: JAWDKZYNPDUMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(3-chloro-4-fluorophenyl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(3-chloro-4-fluorophenyl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-{2-[(3-chloro-4-fluorobenzyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.861115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0876043
• LogD (pH = 7.4): 0.51341593
• Log P: 0.82227397
• 摩尔折射率: 82.6295 cm^3
• 极化性: 31.758642 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.46
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5