4-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}benzoic acid

• ChemBase编号: 672398
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N(C1CCN(CC1)C)(Cc1cnccc1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H25N3O2/c1-22-11-8-19(9-12-22)23(15-17-3-2-10-21-13-17)14-16-4-6-18(7-5-16)20(24)25/h2-7,10,13,19H,8-9,11-12,14-15H2,1H3,(H,24,25)
• InChIKey: SCUHHDSQSBSFRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}benzoic acid
• IUPAC传统名: 4-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}benzoic acid
• 别名: 4-{[(1-methyl-4-piperidinyl)(3-pyridinylmethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.710434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9926122
• LogD (pH = 7.4): -0.7339669
• Log P: -0.66645443
• 摩尔折射率: 99.7637 cm^3
• 极化性: 38.399372 Å^3
• 极化表面积: 56.67 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: 2.63
• LOG S: -2.62
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6