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

• ChemBase编号: 462104
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1(c(ncc1)C)CCC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C18H25N3O/c1-15-19-8-12-21(15)11-7-16-5-9-20(10-6-16)14-17-3-2-4-18(22)13-17/h2-4,8,12-13,16,22H,5-7,9-11,14H2,1H3
• InChIKey: ADUKPLSDRVAJGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.508976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5037789
• LogD (pH = 7.4): 0.9854753
• Log P: 2.1646779
• 摩尔折射率: 89.8908 cm^3
• 极化性: 34.55848 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: 1.63
• LOG S: -1.19
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5