1-[(3-fluoro-2-methoxyphenyl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 698966
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: c1(c(c(F)ccc1)OC)CN1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: COc1c(cccc1F)CN1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C19H29FN2O/c1-15(22-10-3-4-11-22)16-8-12-21(13-9-16)14-17-6-5-7-18(20)19(17)23-2/h5-7,15-16H,3-4,8-14H2,1-2H3
• InChIKey: MIGILEVIMVSYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluoro-2-methoxyphenyl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(3-fluoro-2-methoxyphenyl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-(3-fluoro-2-methoxybenzyl)-4-(1-pyrrolidin-1-ylethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3822477
• LogD (pH = 7.4): -0.33456677
• Log P: 3.2094526
• 摩尔折射率: 93.5092 cm^3
• 极化性: 36.185455 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.36
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5