N-methyl-N-(1-{1-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 530687
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: C1(=O)NC(CC(=O)N2CCC(C(N(C(=O)c3ncccc3)C)Cc3ccccc3)CC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C30H32N4O3/c1-33(30(37)25-13-7-8-16-31-25)27(19-21-9-3-2-4-10-21)22-14-17-34(18-15-22)28(35)20-26-23-11-5-6-12-24(23)29(36)32-26/h2-13,16,22,26-27H,14-15,17-20H2,1H3,(H,32,36)
• InChIKey: MYWNLIFHSZDZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{1-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-(1-{1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-methyl-N-(1-{1-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.245808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0235014
• LogD (pH = 7.4): 3.023517
• Log P: 3.0235171
• 摩尔折射率: 142.3772 cm^3
• 极化性: 54.292114 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.94
• LOG S: -5.38
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7