4-[(6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridin-3-yl)methyl]morpholine

• ChemBase编号: 609024
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: n1c(OC(CN2CCCC2)CCC=C)ccc(CN2CCOCC2)c1
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)CN1CCOCC1)CN1CCCC1
• InChI: InChI=1S/C20H31N3O2/c1-2-3-6-19(17-22-9-4-5-10-22)25-20-8-7-18(15-21-20)16-23-11-13-24-14-12-23/h2,7-8,15,19H,1,3-6,9-14,16-17H2
• InChIKey: AJXCMMJXONOGNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridin-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridin-3-yl)methyl]morpholine
• 别名: 4-[(6-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyridin-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0634246
• LogD (pH = 7.4): 1.0900891
• Log P: 2.8639448
• 摩尔折射率: 102.044 cm^3
• 极化性: 39.780415 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.67
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9