4-{1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}pyridine

• ChemBase编号: 617684
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)c(c(c1)C)Cl)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C23H24ClN3O3/c1-15-11-19(12-16(2)22(15)24)29-14-20-13-21(26-30-20)23(28)27-9-5-18(6-10-27)17-3-7-25-8-4-17/h3-4,7-8,11-13,18H,5-6,9-10,14H2,1-2H3
• InChIKey: MDCBHFCCQMUSPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}pyridine
• 别名: 4-[1-({5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0776997
• LogD (pH = 7.4): 4.1911254
• Log P: 4.192841
• 摩尔折射率: 116.469 cm^3
• 极化性: 43.850075 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -6.13
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5