N-(1,3-benzoxazol-2-ylmethyl)-1-[(4-chlorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 846369
• 分子式: C22H22ClN3O3
• 平均质量: 411.88138
• 单一同位素质量: 411.13496926
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc3c(o2)cccc3)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N(Cc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C22H22ClN3O3/c1-25(14-20-24-18-4-2-3-5-19(18)29-20)22(28)16-8-11-21(27)26(13-16)12-15-6-9-17(23)10-7-15/h2-7,9-10,16H,8,11-14H2,1H3
• InChIKey: FDUTVMZGTKLALD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-1-[(4-chlorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-1-[(4-chlorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorobenzyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5804734
• LogD (pH = 7.4): 2.580474
• Log P: 2.580474
• 摩尔折射率: 109.4792 cm^3
• 极化性: 43.543507 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 2.6
• LOG S: -3.15
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5