1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 400876
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: n1c(occ1CN(C1CN(C2Cc3c(C2)cccc3)CCC1)C)c1ccccc1
• Canonical SMILES: CN(C1CCCN(C1)C1Cc2c(C1)cccc2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C25H29N3O/c1-27(16-22-18-29-25(26-22)19-8-3-2-4-9-19)23-12-7-13-28(17-23)24-14-20-10-5-6-11-21(20)15-24/h2-6,8-11,18,23-24H,7,12-17H2,1H3
• InChIKey: OOGUGCPVVDVIBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1468891
• LogD (pH = 7.4): 2.5496452
• Log P: 4.559775
• 摩尔折射率: 127.4672 cm^3
• 极化性: 46.083496 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -3.83
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5