ethyl 2-[3-(2-{[(5-methylfuran-2-yl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 793183
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(c(C(=O)OCC)cccn1)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCCC(C1)CCC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C22H29N3O4/c1-3-28-22(27)19-7-4-12-23-21(19)25-13-5-6-17(15-25)9-11-20(26)24-14-18-10-8-16(2)29-18/h4,7-8,10,12,17H,3,5-6,9,11,13-15H2,1-2H3,(H,24,26)
• InChIKey: UVDIWPFDWAOTSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(2-{[(5-methylfuran-2-yl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[3-(2-{[(5-methylfuran-2-yl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxylate
• 别名: ethyl 2-[3-(3-{[(5-methyl-2-furyl)methyl]amino}-3-oxopropyl)-1-piperidinyl]nicotinate

理论计算性质

JChem

• Acid pKa: 13.503067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9293654
• LogD (pH = 7.4): 3.002584
• Log P: 3.0036087
• 摩尔折射率: 111.7702 cm^3
• 极化性: 42.132862 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 3.65
• LOG S: -6.18
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7