(1-methyl-1H-imidazol-2-yl)({1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl})methanol

• ChemBase编号: 776525
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)c2cc(Cn3nccc3)ccc2)CC1)O
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C21H25N5O2/c1-24-13-9-22-20(24)19(27)17-6-11-25(12-7-17)21(28)18-5-2-4-16(14-18)15-26-10-3-8-23-26/h2-5,8-10,13-14,17,19,27H,6-7,11-12,15H2,1H3
• InChIKey: MEGNUWZLVJGRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl})methanol
• IUPAC传统名: (1-methylimidazol-2-yl)({1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl})methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95401937
• LogD (pH = 7.4): 1.3090026
• Log P: 1.3170336
• 摩尔折射率: 118.5245 cm^3
• 极化性: 40.43631 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.08
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5