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

• ChemBase编号: 529794
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1)C(CCC(=C)C)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)C(CCC(=C)C)C
• InChI: InChI=1S/C22H34N2O3/c1-17(2)8-9-18(3)24-13-10-20(11-14-24)27-21-7-5-6-19(16-21)22(25)23-12-15-26-4/h5-7,16,18,20H,1,8-15H2,2-4H3,(H,23,25)
• InChIKey: YIRQMAVXRGDWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide
• 别名: 3-{[1-(1,4-dimethyl-4-penten-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): -0.399631
• LogD (pH = 7.4): 0.8579345
• Log P: 2.9941375
• 摩尔折射率: 110.2104 cm^3
• 极化性: 42.70838 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.26
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9