4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methoxypyridine

• ChemBase编号: 712389
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc(ncc2)OC)CCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H24N4O2/c1-25-17-11-15(6-7-20-17)19(24)23-9-2-3-16(13-23)18-21-8-10-22(18)12-14-4-5-14/h6-8,10-11,14,16H,2-5,9,12-13H2,1H3
• InChIKey: QHRHOQXFIABILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methoxypyridine
• IUPAC传统名: 4-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-methoxypyridine
• 别名: 4-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-methoxypyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2581472
• LogD (pH = 7.4): 1.8960261
• Log P: 1.9248098
• 摩尔折射率: 95.426 cm^3
• 极化性: 36.23918 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.97
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5