4-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 578792
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C1(C(=O)O)(Cc2cc(OC)ccc2)CCN(Cc2cnccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC1(CCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C20H24N2O3/c1-25-18-6-2-4-16(12-18)13-20(19(23)24)7-10-22(11-8-20)15-17-5-3-9-21-14-17/h2-6,9,12,14H,7-8,10-11,13,15H2,1H3,(H,23,24)
• InChIKey: DTVDVIMZNOGOLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(3-methoxybenzyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6853247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.012896685
• LogD (pH = 7.4): 0.0032878255
• Log P: 0.016268497
• 摩尔折射率: 96.4859 cm^3
• 极化性: 37.57613 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.46
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6