3-{[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 844358
• 分子式: C24H38N2O3
• 平均质量: 402.57012
• 单一同位素质量: 402.28824309
• SMILES: C(=O)(c1cc(OC2CCN(CC2)CC(CCC=C(C)C)C)ccc1)NCCOC
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)CC(CCC=C(C)C)C
• InChI: InChI=1S/C24H38N2O3/c1-19(2)7-5-8-20(3)18-26-14-11-22(12-15-26)29-23-10-6-9-21(17-23)24(27)25-13-16-28-4/h6-7,9-10,17,20,22H,5,8,11-16,18H2,1-4H3,(H,25,27)
• InChIKey: JYEGTZCZRMMAAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-{[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• 别名: 3-{[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.5699835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38773745
• LogD (pH = 7.4): 1.6701859
• Log P: 3.7737389
• 摩尔折射率: 120.5377 cm^3
• 极化性: 46.394653 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.43
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10