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

• ChemBase编号: 629706
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(c1cc(CC2CCN(CC(=O)NCc3ncccc3)CC2)ccc1)O
• Canonical SMILES: O=C(CN1CCC(CC1)Cc1cccc(c1)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c25-20(23-14-19-6-1-2-9-22-19)15-24-10-7-16(8-11-24)12-17-4-3-5-18(13-17)21(26)27/h1-6,9,13,16H,7-8,10-12,14-15H2,(H,23,25)(H,26,27)
• InChIKey: GNPHSNMOKXCVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}piperidin-4-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}piperidin-4-yl)methyl]benzoic acid
• 别名: 3-[(1-{2-oxo-2-[(2-pyridinylmethyl)amino]ethyl}-4-piperidinyl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.239576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6452542
• LogD (pH = 7.4): -0.7930457
• Log P: -0.6369053
• 摩尔折射率: 103.3679 cm^3
• 极化性: 39.848946 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -2.63
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7