N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)oxan-4-amine

• ChemBase编号: 561140
• 分子式: C25H38N2O2
• 平均质量: 398.58142
• 单一同位素质量: 398.29332847
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(CC2OCCC2)C2CCOCC2)CC1
• Canonical SMILES: O1CCC(CC1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H38N2O2/c1-2-5-22-17-24(16-21(22)4-1)26-11-7-20(8-12-26)18-27(19-25-6-3-13-29-25)23-9-14-28-15-10-23/h1-2,4-5,20,23-25H,3,6-19H2
• InChIKey: GYWWWVLQUMXMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)oxan-4-amine
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)oxan-4-amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6600556
• LogD (pH = 7.4): -1.7584883
• Log P: 3.1701415
• 摩尔折射率: 119.3348 cm^3
• 极化性: 46.69837 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.58
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6