2-methyl-4-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 547366
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1c(noc1C)CC1CCN(C(=O)c2cc(CCC(O)(C)C)ccc2)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H29N3O3/c1-15-22-19(23-27-15)14-17-8-11-24(12-9-17)20(25)18-6-4-5-16(13-18)7-10-21(2,3)26/h4-6,13,17,26H,7-12,14H2,1-3H3
• InChIKey: ZPASNVJLHROBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6711817
• LogD (pH = 7.4): 2.6711822
• Log P: 2.6711822
• 摩尔折射率: 106.2112 cm^3
• 极化性: 39.631615 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.86
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6