1-(1H-imidazol-4-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 336613
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(C(=O)O)(Cc2cc(OC)ccc2)CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: COc1cccc(c1)CC1(CCN(CC1)Cc1c[nH]cn1)C(=O)O
• InChI: InChI=1S/C18H23N3O3/c1-24-16-4-2-3-14(9-16)10-18(17(22)23)5-7-21(8-6-18)12-15-11-19-13-20-15/h2-4,9,11,13H,5-8,10,12H2,1H3,(H,19,20)(H,22,23)
• InChIKey: VOPFWYXJGOEZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-(3-methoxybenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5501516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.62497735
• LogD (pH = 7.4): -0.7002925
• Log P: -0.6175878
• 摩尔折射率: 91.0754 cm^3
• 极化性: 35.298214 Å^3
• 极化表面积: 78.45 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: 1.46
• LOG S: -4.92
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6