N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 647960
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(noc(c1)C1CC1)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C19H22ClN3O2/c20-15-7-3-13(4-8-15)11-23-9-1-2-16(12-23)21-19(24)17-10-18(25-22-17)14-5-6-14/h3-4,7-8,10,14,16H,1-2,5-6,9,11-12H2,(H,21,24)
• InChIKey: KLUIYHMFMOCVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-5-cyclopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.497399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8538507
• LogD (pH = 7.4): 3.1228814
• Log P: 3.2340155
• 摩尔折射率: 98.0939 cm^3
• 极化性: 37.19647 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.7
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5