3-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

• ChemBase编号: 443267
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(=O)C2CC=CCC2)CCC(Oc2cc(C(=O)N(CCN(C)C)C)ccc2)CC1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CCC=CC1)C)C
• InChI: InChI=1S/C24H35N3O3/c1-25(2)16-17-26(3)23(28)20-10-7-11-22(18-20)30-21-12-14-27(15-13-21)24(29)19-8-5-4-6-9-19/h4-5,7,10-11,18-19,21H,6,8-9,12-17H2,1-3H3
• InChIKey: QROTUTNPNSGOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• IUPAC传统名: 3-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• 别名: 3-{[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71720105
• LogD (pH = 7.4): 1.0381111
• Log P: 2.1374924
• 摩尔折射率: 121.4532 cm^3
• 极化性: 46.177807 Å^3
• 极化表面积: 53.09 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: 1.71
• LOG S: -2.72
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6