(1,2-oxazol-3-ylmethyl)({[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl})amine

• ChemBase编号: 828744
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)CNCc1nocc1
• Canonical SMILES: C1CCN(CC1)C1(CNCc2ccon2)Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O/c1-4-9-22(10-5-1)19(15-20-14-18-8-11-23-21-18)12-16-6-2-3-7-17(16)13-19/h2-3,6-8,11,20H,1,4-5,9-10,12-15H2
• InChIKey: BXIKGFFCLRQFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,2-oxazol-3-ylmethyl)({[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl})amine
• IUPAC传统名: (1,2-oxazol-3-ylmethyl)({[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]methyl})amine
• 别名: (3-isoxazolylmethyl){[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3914713
• LogD (pH = 7.4): 1.2260185
• Log P: 2.883181
• 摩尔折射率: 92.6239 cm^3
• 极化性: 35.762516 Å^3
• 极化表面积: 41.3 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: 1
• Log P: 2.82
• LOG S: -2.82
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 5