N-(furan-2-ylmethyl)-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 494477
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: C(=O)(N(Cc1occc1)CC#C)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(Cc1ccco1)CC#C
• InChI: InChI=1S/C23H26N2O5/c1-3-12-25(16-21-5-4-15-29-21)23(27)18-6-8-19(9-7-18)30-20-10-13-24(14-11-20)22(26)17-28-2/h1,4-9,15,20H,10-14,16-17H2,2H3
• InChIKey: SDSDYBLBLDZFEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide
• 别名: N-(2-furylmethyl)-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-2-propyn-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2059487
• LogD (pH = 7.4): 1.2059487
• Log P: 1.2059487
• 摩尔折射率: 112.1524 cm^3
• 极化性: 42.500008 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.44
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 8