N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(3-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 657623
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(non1)ccc(c2)CN(C(=O)CN1CC(c2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-24(13-16-9-10-19-20(12-16)23-27-22-19)21(26)15-25-11-5-8-18(14-25)17-6-3-2-4-7-17/h2-4,6-7,9-10,12,18H,5,8,11,13-15H2,1H3
• InChIKey: ANVMSLMLUXHTBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(3-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(3-phenylpiperidin-1-yl)acetamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(3-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39267397
• LogD (pH = 7.4): 2.136969
• Log P: 2.732201
• 摩尔折射率: 105.0863 cm^3
• 极化性: 41.06832 Å^3
• 极化表面积: 62.47 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: 3.02
• LOG S: -4.44
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5