1-{1-[(3-fluoro-2-methoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 825560
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C2CCN(Cc3c(c(F)ccc3)OC)CC2)CCC(C(=O)O)CC1
• Canonical SMILES: COc1c(cccc1F)CN1CCC(CC1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H27FN2O3/c1-25-18-15(3-2-4-17(18)20)13-21-9-7-16(8-10-21)22-11-5-14(6-12-22)19(23)24/h2-4,14,16H,5-13H2,1H3,(H,23,24)
• InChIKey: MYVDWDOGUFWAJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-fluoro-2-methoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{1-[(3-fluoro-2-methoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid
• 别名: 1'-(3-fluoro-2-methoxybenzyl)-1,4'-bipiperidine-4-carboxylic acid

理论计算性质

JChem

• LogD (pH = 7.4): -0.749635
• Log P: -0.7377759
• 摩尔折射率: 95.1133 cm^3
• 极化性: 36.72581 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.020847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3809824

Provided by Chembridge

• Log P: 2.25
• LOG S: -5.75
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1