N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-methyl-4-oxo-N-(oxolan-2-ylmethyl)-4H-pyran-2-carboxamide

• ChemBase编号: 599113
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)C2CCCC2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N2O4/c1-17-13-20(26)14-22(29-17)23(27)25(16-21-7-4-12-28-21)15-18-8-10-24(11-9-18)19-5-2-3-6-19/h13-14,18-19,21H,2-12,15-16H2,1H3
• InChIKey: XYYFQPUZOQVOBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-methyl-4-oxo-N-(oxolan-2-ylmethyl)-4H-pyran-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-methyl-4-oxo-N-(oxolan-2-ylmethyl)pyran-2-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-methyl-4-oxo-N-(tetrahydrofuran-2-ylmethyl)-4H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.98335224
• LogD (pH = 7.4): 0.48042393
• Log P: 2.321986
• 摩尔折射率: 115.6125 cm^3
• 极化性: 43.891563 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.44
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6