(2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol

• ChemBase编号: 726248
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2nccc(c2)CO)CCC1
• Canonical SMILES: OCc1ccnc(c1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H24N4O/c23-13-15-5-6-19-17(10-15)21-8-1-2-16(12-21)18-20-7-9-22(18)11-14-3-4-14/h5-7,9-10,14,16,23H,1-4,8,11-13H2
• InChIKey: ISTONMHTSAPNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol
• IUPAC传统名: (2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol
• 别名: (2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.898927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4124874
• LogD (pH = 7.4): 1.9813211
• Log P: 2.1251826
• 摩尔折射率: 91.3355 cm^3
• 极化性: 34.38907 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: 0.73
• LOG S: -2.1
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5