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

• ChemBase编号: 722554
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(C(CN2CCCC2)CCCC1)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN1CCCCC1CN1CCCC1
• InChI: InChI=1S/C18H27FN2O/c1-22-18-8-7-15(12-17(18)19)13-21-11-3-2-6-16(21)14-20-9-4-5-10-20/h7-8,12,16H,2-6,9-11,13-14H2,1H3
• InChIKey: QHWLSRDUOMJZQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36616832
• LogD (pH = 7.4): 0.75666094
• Log P: 3.2342484
• 摩尔折射率: 88.6526 cm^3
• 极化性: 34.343185 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: 3.17
• LOG S: -3.13
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5