{[5-(methoxymethyl)furan-2-yl]methyl}({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 740154
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: c1(oc(cc1)COC)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H35N3O2/c1-22-6-3-4-8-25(22)19-29-14-11-23(12-15-29)17-30(18-24-7-5-13-28-16-24)20-26-9-10-27(32-26)21-31-2/h3-10,13,16,23H,11-12,14-15,17-21H2,1-2H3
• InChIKey: KHWCPFRJHXLOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(methoxymethyl)furan-2-yl]methyl}({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[5-(methoxymethyl)furan-2-yl]methyl}({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[5-(methoxymethyl)-2-furyl]-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8248359
• LogD (pH = 7.4): 1.2322848
• Log P: 4.002769
• 摩尔折射率: 130.8148 cm^3
• 极化性: 50.530243 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.53
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 9