N-({1-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 776545
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)c2cc(N3C(=O)NCC3)ccc2)CCC1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N5O3/c31-23(22-14-18-6-1-2-9-21(18)28-22)27-15-17-5-4-11-29(16-17)24(32)19-7-3-8-20(13-19)30-12-10-26-25(30)33/h1-3,6-9,13-14,17,28H,4-5,10-12,15-16H2,(H,26,33)(H,27,31)
• InChIKey: XPTHILAFZZSPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• 别名: N-({1-[3-(2-oxo-1-imidazolidinyl)benzoyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370422
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4967394
• LogD (pH = 7.4): 1.4967356
• Log P: 1.4967397
• 摩尔折射率: 125.6924 cm^3
• 极化性: 48.242405 Å^3
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.64
• LOG S: -6.74
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 5