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

• ChemBase编号: 752971
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: C(=O)(N(C1CCCCC1)CC#C)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(C1CCCCC1)CC#C
• InChI: InChI=1S/C24H32N2O4/c1-3-15-26(20-7-5-4-6-8-20)24(28)19-9-11-21(12-10-19)30-22-13-16-25(17-14-22)23(27)18-29-2/h1,9-12,20,22H,4-8,13-18H2,2H3
• InChIKey: RTYKEFASHGYFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: N-cyclohexyl-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide
• 别名: N-cyclohexyl-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): 2.2204993
• LogD (pH = 7.4): 2.2204995
• Log P: 2.2204995
• 摩尔折射率: 116.1631 cm^3
• 极化性: 44.496952 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.85
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7