3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 503890
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N1CC(CN2CCOCC2)CCC1
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(o1)CCC(=O)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C23H32N4O3/c1-18-4-2-5-19(14-18)15-22-25-24-21(30-22)7-8-23(28)27-9-3-6-20(17-27)16-26-10-12-29-13-11-26/h2,4-5,14,20H,3,6-13,15-17H2,1H3
• InChIKey: YYILVUWRQYWSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 4-[(1-{3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.60882634
• LogD (pH = 7.4): 1.0030028
• Log P: 1.3243116
• 摩尔折射率: 117.3818 cm^3
• 极化性: 44.47285 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.66
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7