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

• ChemBase编号: 442494
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(ncc2)OC)CC1)CC1CC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H24N4O2/c1-25-17-12-16(4-7-20-17)19(24)22-9-5-15(6-10-22)18-21-8-11-23(18)13-14-2-3-14/h4,7-8,11-12,14-15H,2-3,5-6,9-10,13H2,1H3
• InChIKey: CBXYVRISGROWSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0885248
• LogD (pH = 7.4): 1.7383845
• Log P: 1.7689023
• 摩尔折射率: 95.58 cm^3
• 极化性: 36.239273 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: 1.46
• LOG S: -2.93
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5