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

• ChemBase编号: 422237
• 分子式: C24H38N2O
• 平均质量: 370.57132
• 单一同位素质量: 370.29841385
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(CC2OCCC2)CC(C)C)CC1
• Canonical SMILES: CC(CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H38N2O/c1-19(2)16-25(18-24-8-5-13-27-24)17-20-9-11-26(12-10-20)23-14-21-6-3-4-7-22(21)15-23/h3-4,6-7,19-20,23-24H,5,8-18H2,1-2H3
• InChIKey: CBKGQFZSSXEHSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4720867
• LogD (pH = 7.4): -0.90718937
• Log P: 4.4532585
• 摩尔折射率: 114.6035 cm^3
• 极化性: 44.921963 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.64
• LOG S: -3.45
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6