3-[(3-methoxyphenyl)methyl]-1-(pyrimidin-2-yl)piperidine-3-carboxylic acid

• ChemBase编号: 724929
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(C(=O)O)(CN(c2ncccn2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCCN(C1)c1ncccn1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-24-15-6-2-5-14(11-15)12-18(16(22)23)7-3-10-21(13-18)17-19-8-4-9-20-17/h2,4-6,8-9,11H,3,7,10,12-13H2,1H3,(H,22,23)
• InChIKey: TXIPISIVVZYNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-1-(pyrimidin-2-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-1-(pyrimidin-2-yl)piperidine-3-carboxylic acid
• 别名: 3-(3-methoxybenzyl)-1-pyrimidin-2-ylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.048392
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4290054
• LogD (pH = 7.4): -0.17307372
• Log P: 2.5898116
• 摩尔折射率: 90.985 cm^3
• 极化性: 34.475796 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.92
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5