1-[3-(dimethylamino)pyrazin-2-yl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 590512
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(c(nccn1)N(C)C)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1nccnc1N(C)C)C(=O)O
• InChI: InChI=1S/C19H24N4O4/c1-22(2)16-17(21-11-10-20-16)23-12-8-19(9-13-23,18(24)25)27-15-7-5-4-6-14(15)26-3/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,25)
• InChIKey: SBAJHMYWOSOKJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)pyrazin-2-yl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(dimethylamino)pyrazin-2-yl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[3-(dimethylamino)pyrazin-2-yl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4923975
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.08052111
• LogD (pH = 7.4): -1.2525679
• Log P: 1.8520243
• 摩尔折射率: 101.8002 cm^3
• 极化性: 38.16604 Å^3
• 极化表面积: 88.02 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: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.58
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6