2-(dimethylamino)-N-(1-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylacetamide

• ChemBase编号: 334207
• 分子式: C28H36N4O2
• 平均质量: 460.61104
• 单一同位素质量: 460.28382641
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCC(C(N(C(=O)CN(C)C)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2)Cc1ccccc1)C)C
• InChI: InChI=1S/C28H36N4O2/c1-30(2)20-28(34)31(3)26(17-21-9-5-4-6-10-21)22-13-15-32(16-14-22)27(33)18-23-19-29-25-12-8-7-11-24(23)25/h4-12,19,22,26,29H,13-18,20H2,1-3H3
• InChIKey: WOJQTQSFAJDZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-(1-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylacetamide
• 别名: N~1~-{1-[1-(1H-indol-3-ylacetyl)-4-piperidinyl]-2-phenylethyl}-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0384991
• LogD (pH = 7.4): 2.6754131
• Log P: 3.0288668
• 摩尔折射率: 137.0748 cm^3
• 极化性: 54.156425 Å^3
• 极化表面积: 59.65 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: 1
• Log P: 4.65
• LOG S: -4.13
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 7