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

• ChemBase编号: 785531
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)onc(c1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1onc(c1)C)NCc1ccccn1
• InChI: InChI=1S/C22H29N5O3/c1-16-13-20(30-25-16)22(29)26-11-7-19(8-12-26)27-10-4-5-17(15-27)21(28)24-14-18-6-2-3-9-23-18/h2-3,6,9,13,17,19H,4-5,7-8,10-12,14-15H2,1H3,(H,24,28)
• InChIKey: XHORNNDNVJEPQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.03205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.401319
• LogD (pH = 7.4): -1.9810592
• Log P: -0.0520148
• 摩尔折射率: 113.1722 cm^3
• 极化性: 43.017387 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.12
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5