[(3,5-dimethoxyphenyl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 769678
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: N1(CC(CN(Cc2cc(cc(c2)OC)OC)C)CCC1)CCc1ccc(F)cc1
• Canonical SMILES: COc1cc(CN(CC2CCCN(C2)CCc2ccc(cc2)F)C)cc(c1)OC
• InChI: InChI=1S/C24H33FN2O2/c1-26(17-21-13-23(28-2)15-24(14-21)29-3)16-20-5-4-11-27(18-20)12-10-19-6-8-22(25)9-7-19/h6-9,13-15,20H,4-5,10-12,16-18H2,1-3H3
• InChIKey: VVGZHUASJOKTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethoxyphenyl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(3,5-dimethoxyphenyl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: (3,5-dimethoxybenzyl)({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.074656
• LogD (pH = 7.4): 1.6319573
• Log P: 4.2841
• 摩尔折射率: 117.2814 cm^3
• 极化性: 45.267563 Å^3
• 极化表面积: 24.94 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: 4.73
• LOG S: -3.22
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7