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

• ChemBase编号: 478079
• 分子式: C28H38N2O2
• 平均质量: 434.61352
• 单一同位素质量: 434.29332847
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(Cc2cc(OC)ccc2)CC2OCCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H38N2O2/c1-31-27-9-4-6-23(16-27)20-29(21-28-10-5-15-32-28)19-22-11-13-30(14-12-22)26-17-24-7-2-3-8-25(24)18-26/h2-4,6-9,16,22,26,28H,5,10-15,17-21H2,1H3
• InChIKey: XNAAHOXFBDSHRM-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}[(3-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(3-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-(3-methoxybenzyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8181971
• LogD (pH = 7.4): 0.80355805
• Log P: 4.7757573
• 摩尔折射率: 131.9351 cm^3
• 极化性: 51.4999 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -4.03
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7