N-[(2,3-dimethylphenyl)methyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

• ChemBase编号: 532525
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(C(=O)NCc2c(c(ccc2)C)C)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: Cc1ncccc1OC1(CCNCC1)C(=O)NCc1cccc(c1C)C
• InChI: InChI=1S/C21H27N3O2/c1-15-6-4-7-18(16(15)2)14-24-20(25)21(9-12-22-13-10-21)26-19-8-5-11-23-17(19)3/h4-8,11,22H,9-10,12-14H2,1-3H3,(H,24,25)
• InChIKey: XYVFXFWPMKHKFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethylphenyl)methyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• IUPAC传统名: N-[(2,3-dimethylphenyl)methyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• 别名: N-(2,3-dimethylbenzyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.030979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.287426
• LogD (pH = 7.4): 0.06385919
• Log P: 2.2472103
• 摩尔折射率: 102.6505 cm^3
• 极化性: 39.89168 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5