2-[3-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase编号: 385465
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: n1(c(c(c2c1cccc2)CN1CCC(Cc2nc(on2)C2CC2)CC1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C23H29N5O2/c1-15-19(18-4-2-3-5-20(18)28(15)14-21(24)29)13-27-10-8-16(9-11-27)12-22-25-23(30-26-22)17-6-7-17/h2-5,16-17H,6-14H2,1H3,(H2,24,29)
• InChIKey: MYZZJLYJTIXPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[3-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-2-methylindol-1-yl]acetamide
• 别名: 2-[3-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-2-methyl-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.340902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.650124
• LogD (pH = 7.4): 0.7822447
• Log P: 2.8139489
• 摩尔折射率: 117.0921 cm^3
• 极化性: 45.205612 Å^3
• 极化表面积: 90.18 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 7