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

• ChemBase编号: 849207
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: N1(CC(C(=O)NCc2onc(c2)C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1onc(c1)C
• InChI: InChI=1S/C22H31N5O2/c1-17-13-21(29-25-17)14-24-22(28)19-3-2-10-27(16-19)20-6-11-26(12-7-20)15-18-4-8-23-9-5-18/h4-5,8-9,13,19-20H,2-3,6-7,10-12,14-16H2,1H3,(H,24,28)
• InChIKey: HJLZHCCFCVDNOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.600169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1522937
• LogD (pH = 7.4): -2.126593
• Log P: 0.5099177
• 摩尔折射率: 113.3653 cm^3
• 极化性: 43.50823 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