2-(3-chlorophenoxy)-1-{4-[2-(methoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 494466
• 分子式: C22H25ClN4O3
• 平均质量: 428.9119
• 单一同位素质量: 428.16151836
• SMILES: n1(c(nc2c1nccc2)COC)C1CCN(C(=O)C(Oc2cc(Cl)ccc2)C)CC1
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)C(Oc1cccc(c1)Cl)C)nccc2
• InChI: InChI=1S/C22H25ClN4O3/c1-15(30-18-6-3-5-16(23)13-18)22(28)26-11-8-17(9-12-26)27-20(14-29-2)25-19-7-4-10-24-21(19)27/h3-7,10,13,15,17H,8-9,11-12,14H2,1-2H3
• InChIKey: FQAVWHPEDSCZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-1-{4-[2-(methoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-(3-chlorophenoxy)-1-{4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}propan-1-one
• 别名: 3-{1-[2-(3-chlorophenoxy)propanoyl]-4-piperidinyl}-2-(methoxymethyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 17.291445
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5252702
• LogD (pH = 7.4): 2.525325
• Log P: 2.5253258
• 摩尔折射率: 113.5381 cm^3
• 极化性: 44.82953 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.06
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5