N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide

• ChemBase编号: 669652
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(=O)CC2=CCCCC2)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C23H32N2O4/c1-28-20-12-19(13-21(14-20)29-2)23(27)24-15-18-9-6-10-25(16-18)22(26)11-17-7-4-3-5-8-17/h7,12-14,18H,3-6,8-11,15-16H2,1-2H3,(H,24,27)
• InChIKey: UGGNLCWENYMPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• IUPAC传统名: N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• 别名: N-{[1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl]methyl}-3,5-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.219591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3846006
• LogD (pH = 7.4): 2.3846018
• Log P: 2.3846018
• 摩尔折射率: 114.0283 cm^3
• 极化性: 43.493305 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.73
• LOG S: -5.33
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5