N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-chlorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 863649
• 分子式: C21H21ClN4O3
• 平均质量: 412.86944
• 单一同位素质量: 412.13021823
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cc3c(non3)cc2)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C21H21ClN4O3/c1-25(11-15-4-8-18-19(10-15)24-29-23-18)21(28)16-5-9-20(27)26(13-16)12-14-2-6-17(22)7-3-14/h2-4,6-8,10,16H,5,9,11-13H2,1H3
• InChIKey: UEBOQPSLLFNZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-chlorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-chlorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(4-chlorobenzyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5107102
• LogD (pH = 7.4): 2.5107105
• Log P: 2.5107105
• 摩尔折射率: 109.5639 cm^3
• 极化性: 42.701702 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.68
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5