(furan-2-ylmethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amine

• ChemBase编号: 425339
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(Cc2occc2)CC(C)C)CC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(Cc1ccco1)CC(C)C
• InChI: InChI=1S/C23H34N2O2/c1-19(2)15-25(18-22-8-6-14-27-22)16-20-10-12-24(13-11-20)17-21-7-4-5-9-23(21)26-3/h4-9,14,19-20H,10-13,15-18H2,1-3H3
• InChIKey: JWXDOQUQARXBEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amine
• IUPAC传统名: (furan-2-ylmethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amine
• 别名: (2-furylmethyl)isobutyl{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8885158
• LogD (pH = 7.4): 0.7992701
• Log P: 4.2734013
• 摩尔折射率: 112.0807 cm^3
• 极化性: 43.743805 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -2.71
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7