4-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 392911
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: Cc1cccc(c1)c1oc(c(n1)CN1CCC(CC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H29N3O3/c1-16-4-3-5-19(14-16)21-23-20(17(2)28-21)15-24-8-6-18(7-9-24)22(26)25-10-12-27-13-11-25/h3-5,14,18H,6-13,15H2,1-2H3
• InChIKey: FXNRWJNGBKQLKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• 别名: 4-[(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.047341205
• LogD (pH = 7.4): 1.668473
• Log P: 2.1707785
• 摩尔折射率: 119.1524 cm^3
• 极化性: 42.335316 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.46
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4