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

• ChemBase编号: 460349
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: c1(n(ccn1)CC)CN(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCn1ccnc1CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H38N4O/c1-2-29-14-11-27-26(29)20-28(19-25-8-5-15-31-25)18-21-9-12-30(13-10-21)24-16-22-6-3-4-7-23(22)17-24/h3-4,6-7,11,14,21,24-25H,2,5,8-10,12-13,15-20H2,1H3
• InChIKey: UUXZUPTVVLYZBZ-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}[(1-ethyl-1H-imidazol-2-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(1-ethylimidazol-2-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): -1.7358074
• LogD (pH = 7.4): 0.8050403
• Log P: 3.4686089
• 摩尔折射率: 127.399 cm^3
• 极化性: 49.38067 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.06
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7