N-{1-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-2-(dimethylamino)-N-methylacetamide

• ChemBase编号: 576418
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: C(=O)(N(C(C1CCN(C(=O)C2CC=CCC2)CC1)Cc1ccccc1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)C1CCC=CC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C25H37N3O2/c1-26(2)19-24(29)27(3)23(18-20-10-6-4-7-11-20)21-14-16-28(17-15-21)25(30)22-12-8-5-9-13-22/h4-8,10-11,21-23H,9,12-19H2,1-3H3
• InChIKey: JLPPOBHMSXHHSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-2-(dimethylamino)-N-methylacetamide
• IUPAC传统名: N-{1-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-2-(dimethylamino)-N-methylacetamide
• 别名: N~1~-{1-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8569767
• LogD (pH = 7.4): 2.4938917
• Log P: 2.8473454
• 摩尔折射率: 123.5852 cm^3
• 极化性: 47.57035 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.04
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6