{1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 720108
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: c1(n(ccn1)C)CN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nccn1C)CC=C(C)C
• InChI: InChI=1S/C16H27N3O/c1-14(2)5-7-16(13-20)6-4-9-19(12-16)11-15-17-8-10-18(15)3/h5,8,10,20H,4,6-7,9,11-13H2,1-3H3
• InChIKey: VGNLVAGLDFUHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: [3-(3-methylbut-2-en-1-yl)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methanol
• 别名: {3-(3-methyl-2-buten-1-yl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.061466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10942066
• LogD (pH = 7.4): 1.3503104
• Log P: 1.6207293
• 摩尔折射率: 83.7672 cm^3
• 极化性: 32.17872 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.1
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5