ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[4-methoxy-3-(methoxymethyl)phenyl]methyl}amine

• ChemBase编号: 455729
• 分子式: C26H37FN2O2
• 平均质量: 428.5825832
• 单一同位素质量: 428.28390665
• SMILES: c1(c(ccc(c1)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C26H37FN2O2/c1-4-28(17-22-10-11-26(31-3)24(15-22)20-30-2)18-23-8-6-13-29(19-23)14-12-21-7-5-9-25(27)16-21/h5,7,9-11,15-16,23H,4,6,8,12-14,17-20H2,1-3H3
• InChIKey: WELNWGIANNSANM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[4-methoxy-3-(methoxymethyl)phenyl]methyl}amine
• IUPAC传统名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[4-methoxy-3-(methoxymethyl)phenyl]methyl}amine
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-[4-methoxy-3-(methoxymethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57697105
• LogD (pH = 7.4): 1.9675404
• Log P: 4.674356
• 摩尔折射率: 127.1339 cm^3
• 极化性: 48.96463 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -3.99
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8