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

• ChemBase编号: 785092
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(Cc2oc(cc2)COC)CC2OCCC2)CC1
• Canonical SMILES: COCc1ccc(o1)CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H38N2O3/c1-30-20-27-9-8-26(32-27)19-28(18-25-7-4-14-31-25)17-21-10-12-29(13-11-21)24-15-22-5-2-3-6-23(22)16-24/h2-3,5-6,8-9,21,24-25H,4,7,10-20H2,1H3
• InChIKey: NFVYXIWYJMYMCB-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}({[5-(methoxymethyl)furan-2-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}({[5-(methoxymethyl)furan-2-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-{[5-(methoxymethyl)-2-furyl]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): -2.5180252
• LogD (pH = 7.4): 0.27123985
• Log P: 3.7894528
• 摩尔折射率: 129.3074 cm^3
• 极化性: 50.185043 Å^3
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.01
• LOG S: -3.73
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 8