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

• ChemBase编号: 650971
• 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)NCc4cnccc4)CCC3)CC2)onc(c1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1onc(c1)C)NCc1cccnc1
• InChI: InChI=1S/C22H29N5O3/c1-16-12-20(30-25-16)22(29)26-10-6-19(7-11-26)27-9-3-5-18(15-27)21(28)24-14-17-4-2-8-23-13-17/h2,4,8,12-13,18-19H,3,5-7,9-11,14-15H2,1H3,(H,24,28)
• InChIKey: LRCWZISNYMXQHU-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-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(3-methylisoxazol-5-yl)carbonyl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.150585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5418596
• LogD (pH = 7.4): -2.0851846
• Log P: -0.13348669
• 摩尔折射率: 113.6944 cm^3
• 极化性: 43.016563 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