1-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase编号: 817741
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)c1ccc(cn1)Cn1cncc1)O)C
• InChI: InChI=1S/C19H28N4O/c1-15(2)11-18(24)17-5-8-23(9-6-17)19-4-3-16(12-21-19)13-22-10-7-20-14-22/h3-4,7,10,12,14-15,17-18,24H,5-6,8-9,11,13H2,1-2H3
• InChIKey: NATRRGOYEQGDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-{1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-4-piperidinyl}-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3138605
• LogD (pH = 7.4): 2.6275818
• Log P: 2.7370994
• 摩尔折射率: 97.742 cm^3
• 极化性: 37.042507 Å^3
• 极化表面积: 54.18 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.1
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6