N,N-diethyl-1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 738749
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1oc2c(c1C)ccc(c2C)C)CC
• InChI: InChI=1S/C22H30N2O3/c1-6-23(7-2)21(25)17-9-8-12-24(13-17)22(26)20-16(5)18-11-10-14(3)15(4)19(18)27-20/h10-11,17H,6-9,12-13H2,1-5H3
• InChIKey: PUAILOMNFOOYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4736702
• LogD (pH = 7.4): 3.4736705
• Log P: 3.4736705
• 摩尔折射率: 108.1127 cm^3
• 极化性: 41.7318 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.57
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2