1-(6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-2-yl)ethan-1-ol

• ChemBase编号: 477333
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(ncc1)C1CCN(c2nc(C(O)C)ccc2)CC1)CC1CC1
• Canonical SMILES: CC(c1cccc(n1)N1CCC(CC1)c1nccn1CC1CC1)O
• InChI: InChI=1S/C19H26N4O/c1-14(24)17-3-2-4-18(21-17)22-10-7-16(8-11-22)19-20-9-12-23(19)13-15-5-6-15/h2-4,9,12,14-16,24H,5-8,10-11,13H2,1H3
• InChIKey: NGMKDFKDGJQIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-2-yl)ethan-1-ol
• IUPAC传统名: 1-(6-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}pyridin-2-yl)ethanol
• 别名: 1-(6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 14.158146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0876416
• LogD (pH = 7.4): 2.4671576
• Log P: 2.6195114
• 摩尔折射率: 95.4612 cm^3
• 极化性: 36.23157 Å^3
• 极化表面积: 54.18 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: 1.05
• LOG S: -2.48
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5