2-({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)pyridine-3-carboxylic acid

• ChemBase编号: 738550
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(C(=O)O)cccn1)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)Nc1ncccc1C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-25-16-7-2-5-14(11-16)12-22-10-4-6-15(13-22)21-18-17(19(23)24)8-3-9-20-18/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3,(H,20,21)(H,23,24)
• InChIKey: KPCIKMPZZPNLPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)pyridine-3-carboxylic acid
• 别名: 2-{[1-(3-methoxybenzyl)-3-piperidinyl]amino}nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.295198
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.18432483
• LogD (pH = 7.4): 0.43812352
• Log P: 0.45609197
• 摩尔折射率: 97.9707 cm^3
• 极化性: 36.855083 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 3.48
• LOG S: -4.66
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6