N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-2-(dimethylamino)-N-methylacetamide

• ChemBase编号: 619135
• 分子式: C26H39N3O2
• 平均质量: 425.60676
• 单一同位素质量: 425.3042275
• SMILES: C(=O)(N(C(C1CCN(C(=O)CC2=CCCCC2)CC1)Cc1ccccc1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)CC1=CCCCC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C26H39N3O2/c1-27(2)20-26(31)28(3)24(18-21-10-6-4-7-11-21)23-14-16-29(17-15-23)25(30)19-22-12-8-5-9-13-22/h4,6-7,10-12,23-24H,5,8-9,13-20H2,1-3H3
• InChIKey: VYDLCZDWZKUPJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-2-(dimethylamino)-N-methylacetamide
• IUPAC传统名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-2-(dimethylamino)-N-methylacetamide
• 别名: N~1~-{1-[1-(1-cyclohexen-1-ylacetyl)-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): 1.001921
• LogD (pH = 7.4): 2.6388354
• Log P: 2.992289
• 摩尔折射率: 127.8937 cm^3
• 极化性: 49.414402 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.15
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7