N-ethyl-1-(furan-2-ylmethyl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 579360
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccco1)CC1CCOCC1
• InChI: InChI=1S/C19H30N2O3/c1-2-21(13-16-7-11-23-12-8-16)19(22)17-5-3-9-20(14-17)15-18-6-4-10-24-18/h4,6,10,16-17H,2-3,5,7-9,11-15H2,1H3
• InChIKey: QFVKHJUREXNNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(furan-2-ylmethyl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-(furan-2-ylmethyl)-N-(oxan-4-ylmethyl)piperidine-3-carboxamide
• 别名: N-ethyl-1-(2-furylmethyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3011447
• LogD (pH = 7.4): 0.43858802
• Log P: 1.6229117
• 摩尔折射率: 94.8772 cm^3
• 极化性: 36.785927 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.51
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6