N-({1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 769184
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)Cc2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2)Cc1nonc1C
• InChI: InChI=1S/C20H23N5O3/c1-13-17(24-28-23-13)10-19(26)25-8-4-5-14(12-25)11-21-20(27)18-9-15-6-2-3-7-16(15)22-18/h2-3,6-7,9,14,22H,4-5,8,10-12H2,1H3,(H,21,27)
• InChIKey: RLBVZXUGGRUKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• 别名: N-({1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3706875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7625887
• LogD (pH = 7.4): 0.76258475
• Log P: 0.7625888
• 摩尔折射率: 104.7506 cm^3
• 极化性: 40.065323 Å^3
• 极化表面积: 104.12 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: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.6
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 5