4-(1-{5-[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]-1,2,4-oxadiazol-3-yl}ethyl)morpholine

• ChemBase编号: 499430
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(C2(N3CCCCC3)Cc3c(C2)cccc3)onc1C(N1CCOCC1)C
• Canonical SMILES: CC(c1noc(n1)C1(Cc2c(C1)cccc2)N1CCCCC1)N1CCOCC1
• InChI: InChI=1S/C22H30N4O2/c1-17(25-11-13-27-14-12-25)20-23-21(28-24-20)22(26-9-5-2-6-10-26)15-18-7-3-4-8-19(18)16-22/h3-4,7-8,17H,2,5-6,9-16H2,1H3
• InChIKey: VMZNXWFOFNCNKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5-[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]-1,2,4-oxadiazol-3-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{5-[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]-1,2,4-oxadiazol-3-yl}ethyl)morpholine
• 别名: 4-(1-{5-[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]-1,2,4-oxadiazol-3-yl}ethyl)morpholine

理论计算性质

JChem

• 极化性: 42.209393 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8899218
• LogD (pH = 7.4): 2.6829457
• Log P: 3.4474812
• 摩尔折射率: 110.6948 cm^3

Provided by Chembridge

• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.83