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

• ChemBase编号: 454613
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(onc1C)CN1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C19H31N5O3/c1-15-20-18(27-21-15)14-22-7-4-17(5-8-22)24-6-2-3-16(13-24)19(25)23-9-11-26-12-10-23/h16-17H,2-14H2,1H3
• InChIKey: XURBXQXOLSVBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• 别名: 1'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.729566
• LogD (pH = 7.4): -2.4400983
• Log P: 0.028776696
• 摩尔折射率: 103.5373 cm^3
• 极化性: 39.47318 Å^3
• 极化表面积: 74.94 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: 7
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.47
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4