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

• ChemBase编号: 567291
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(nc(on1)CN1CCC(C(=O)N2CCOCC2)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H30N4O3/c31-26(30-15-17-32-18-16-30)22-11-13-29(14-12-22)19-23-27-25(28-33-23)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,22,24H,11-19H2
• InChIKey: PKNNWCIUMBEELY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0711772
• LogD (pH = 7.4): 3.2598293
• Log P: 3.3486001
• 摩尔折射率: 127.6316 cm^3
• 极化性: 48.602234 Å^3
• 极化表面积: 71.7 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: 1.66
• LOG S: -2.82
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6