4-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}morpholine

• ChemBase编号: 837539
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(C(=O)N2CC(N3CCOCC3)CCC2)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C21H33N3O3/c1-2-19-17(15-22-7-3-4-8-22)14-20(27-19)21(25)24-9-5-6-18(16-24)23-10-12-26-13-11-23/h14,18H,2-13,15-16H2,1H3
• InChIKey: GYKJRJOJIROKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}morpholine
• 别名: 4-{1-[5-ethyl-4-(1-pyrrolidinylmethyl)-2-furoyl]-3-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.821431
• LogD (pH = 7.4): 0.8216596
• Log P: 1.6664715
• 摩尔折射率: 107.3829 cm^3
• 极化性: 40.98268 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5