4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methylphenol

• ChemBase编号: 645743
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(c(cc2)O)C)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H25N3O2/c1-14-12-17(4-5-18(14)24)20(25)22-9-6-16(7-10-22)19-21-8-11-23(19)13-15-2-3-15/h4-5,8,11-12,15-16,24H,2-3,6-7,9-10,13H2,1H3
• InChIKey: URQGUCHZQDXUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methylphenol
• IUPAC传统名: 4-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-methylphenol
• 别名: 4-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 8.8303175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0790899
• LogD (pH = 7.4): 2.713347
• Log P: 2.7596445
• 摩尔折射率: 97.9823 cm^3
• 极化性: 36.972992 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.44
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4