1-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]-3-methylbutan-1-ol

• ChemBase编号: 451598
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: n1c(c[nH]c1)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1c[nH]cn1)O)C
• InChI: InChI=1S/C14H25N3O/c1-11(2)7-14(18)12-3-5-17(6-4-12)9-13-8-15-10-16-13/h8,10-12,14,18H,3-7,9H2,1-2H3,(H,15,16)
• InChIKey: DTBUBHRBCIWKKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.904613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.50885904
• LogD (pH = 7.4): 0.9738853
• Log P: 1.32699
• 摩尔折射率: 73.668 cm^3
• 极化性: 28.813148 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 0.96
• LOG S: -0.85
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5