N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 498717
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(non1)ccc(c2)CN(C(=O)C1CN(c2ncccc2)CCC1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C19H21N5O2/c1-23(12-14-7-8-16-17(11-14)22-26-21-16)19(25)15-5-4-10-24(13-15)18-6-2-3-9-20-18/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3
• InChIKey: HLGQFAVNHMHBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5222772
• LogD (pH = 7.4): 2.3583148
• Log P: 2.4019983
• 摩尔折射率: 99.1761 cm^3
• 极化性: 38.01452 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.17
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4