1-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 858837
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2onc(c2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1onc(c1)C)NCc1ccccn1
• InChI: InChI=1S/C22H31N5O2/c1-17-13-21(29-25-17)16-26-11-7-20(8-12-26)27-10-4-5-18(15-27)22(28)24-14-19-6-2-3-9-23-19/h2-3,6,9,13,18,20H,4-5,7-8,10-12,14-16H2,1H3,(H,24,28)
• InChIKey: LJFFNBMPNRQNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(3-methylisoxazol-5-yl)methyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.233003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6628327
• LogD (pH = 7.4): -1.9542062
• Log P: 0.59138954
• 摩尔折射率: 112.8431 cm^3
• 极化性: 43.509315 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.31
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6