3-({1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}methyl)benzoic acid

• ChemBase编号: 623707
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(nccc1)N)CN1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H23N3O2/c20-18-17(5-2-8-21-18)13-22-9-6-14(7-10-22)11-15-3-1-4-16(12-15)19(23)24/h1-5,8,12,14H,6-7,9-11,13H2,(H2,20,21)(H,23,24)
• InChIKey: OYSRTHFQBVNIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}methyl)benzoic acid
• 别名: 3-({1-[(2-amino-3-pyridinyl)methyl]-4-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.881064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.056420874
• LogD (pH = 7.4): 0.091224425
• Log P: 0.10453175
• 摩尔折射率: 96.1005 cm^3
• 极化性: 36.09397 Å^3
• 极化表面积: 79.45 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: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.97
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5