3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 441671
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1(C(=O)CCC2CN(Cc3oc(cc3)COC)CCC2)CCOCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H30N2O4/c1-23-15-18-6-5-17(25-18)14-20-8-2-3-16(13-20)4-7-19(22)21-9-11-24-12-10-21/h5-6,16H,2-4,7-15H2,1H3
• InChIKey: IYDBSQNDKYZESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-[3-(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7624835
• LogD (pH = 7.4): 0.0077823824
• Log P: 0.9768107
• 摩尔折射率: 96.6073 cm^3
• 极化性: 37.489227 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -0.66
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6