methyl 3-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}amino)benzoate

• ChemBase编号: 437965
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2cc(C(=O)OC)ccc2)CC1)O
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C19H24N4O4/c1-22-11-8-20-17(22)16(24)13-6-9-23(10-7-13)19(26)21-15-5-3-4-14(12-15)18(25)27-2/h3-5,8,11-13,16,24H,6-7,9-10H2,1-2H3,(H,21,26)
• InChIKey: TXBCOVGATTWSAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}amino)benzoate
• IUPAC传统名: methyl 3-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carbonylamino}benzoate
• 别名: methyl 3-[({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.836439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8588111
• LogD (pH = 7.4): 1.2136714
• Log P: 1.221702
• 摩尔折射率: 101.4951 cm^3
• 极化性: 38.0765 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.78
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5