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

• ChemBase编号: 852617
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(n(ccn1)C)C(C1CCN(CCn2nc(cc2)C)CC1)O
• Canonical SMILES: Cc1ccn(n1)CCN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C16H25N5O/c1-13-3-9-21(18-13)12-11-20-7-4-14(5-8-20)15(22)16-17-6-10-19(16)2/h3,6,9-10,14-15,22H,4-5,7-8,11-12H2,1-2H3
• InChIKey: RGUQEGZUTGBYOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 33.136253 Å^3
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.3287115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5614934
• LogD (pH = 7.4): -0.53871536
• Log P: 0.44458282
• 摩尔折射率: 97.6507 cm^3

Provided by Chembridge

• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.86