{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 415957
• 分子式: C27H40N4O
• 平均质量: 436.6327
• 单一同位素质量: 436.32021192
• SMILES: c1([nH]c(nc1C)CC)CN(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H40N4O/c1-3-27-28-20(2)26(29-27)19-30(18-25-9-6-14-32-25)17-21-10-12-31(13-11-21)24-15-22-7-4-5-8-23(22)16-24/h4-5,7-8,21,24-25H,3,6,9-19H2,1-2H3,(H,28,29)
• InChIKey: MAMOWPFPUVDAGW-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-ethyl-4-methyl-1H-imidazol-5-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.463414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.840195
• LogD (pH = 7.4): 0.3214479
• Log P: 3.6899302
• 摩尔折射率: 131.9633 cm^3
• 极化性: 51.150337 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 3.9
• LOG S: -4.75
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7