N-({1-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 426280
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C26H28N4O3/c31-24(11-13-30-17-20-8-1-3-9-21(20)26(30)33)29-12-5-6-18(16-29)15-27-25(32)23-14-19-7-2-4-10-22(19)28-23/h1-4,7-10,14,18,28H,5-6,11-13,15-17H2,(H,27,32)
• InChIKey: ZJNUYHVXLSOYTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[3-(1-oxo-3H-isoindol-2-yl)propanoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• 别名: N-({1-[3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7829901
• LogD (pH = 7.4): 1.7829864
• Log P: 1.7829906
• 摩尔折射率: 127.0633 cm^3
• 极化性: 48.957195 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -6.06
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6