[(3-fluorophenyl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 427053
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(Cc2cc(F)ccc2)CCOC)CC1
• Canonical SMILES: COCCN(Cc1cccc(c1)F)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H33FN2O2/c1-28-15-14-27(18-21-6-5-8-23(25)16-21)17-20-10-12-26(13-11-20)19-22-7-3-4-9-24(22)29-2/h3-9,16,20H,10-15,17-19H2,1-2H3
• InChIKey: JPEKANOVPLJZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-fluorophenyl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(3-fluorophenyl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• 别名: (3-fluorobenzyl){[1-(2-methoxybenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8898411
• LogD (pH = 7.4): 1.3441288
• Log P: 4.0645776
• 摩尔折射率: 117.2055 cm^3
• 极化性: 45.35945 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -2.69
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8