1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 829779
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: N1(CC(C(=O)NCc2onc(c2)C)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NCc1onc(c1)C
• InChI: InChI=1S/C25H34N4O2/c1-18-13-24(31-27-18)16-26-25(30)21-7-4-10-29(17-21)22-8-11-28(12-9-22)23-14-19-5-2-3-6-20(19)15-23/h2-3,5-6,13,21-23H,4,7-12,14-17H2,1H3,(H,26,30)
• InChIKey: VKXPEKDDCPOGMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.52333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4526968
• LogD (pH = 7.4): -0.96259415
• Log P: 2.115907
• 摩尔折射率: 123.257 cm^3
• 极化性: 47.20578 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.47
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5