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

• ChemBase编号: 653676
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: C(=O)(c1cc(OC2CCN(CC2)C(CCC(=C)C)C)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(CCC(=C)C)C)C)C
• InChI: InChI=1S/C24H39N3O2/c1-19(2)10-11-20(3)27-14-12-22(13-15-27)29-23-9-7-8-21(18-23)24(28)26(6)17-16-25(4)5/h7-9,18,20,22H,1,10-17H2,2-6H3
• InChIKey: HQKCQGKTVLTNOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{[1-(1,4-dimethyl-4-penten-1-yl)-4-piperidinyl]oxy}-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9646719
• LogD (pH = 7.4): 0.04884492
• Log P: 3.2834337
• 摩尔折射率: 122.0827 cm^3
• 极化性: 47.241417 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 3.9
• LOG S: -2.75
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9