N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine

• ChemBase编号: 481264
• 分子式: C18H29FN2O2
• 平均质量: 324.4334632
• 单一同位素质量: 324.2213064
• SMILES: N(C1CCN(CC1)C)(Cc1cc(c(cc1)OC)F)CCCOC
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C18H29FN2O2/c1-20-10-7-16(8-11-20)21(9-4-12-22-2)14-15-5-6-18(23-3)17(19)13-15/h5-6,13,16H,4,7-12,14H2,1-3H3
• InChIKey: OTLBCWGXJHTZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
• IUPAC传统名: N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
• 别名: N-(3-fluoro-4-methoxybenzyl)-N-(3-methoxypropyl)-1-methyl-4-piperidinamine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -3.0316374
• LogD (pH = 7.4): -0.58217293
• Log P: 1.9394636
• 摩尔折射率: 92.6403 cm^3
• 极化性: 35.766796 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.72
• LOG S: -2.88
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4