N-(1-cyclopropanecarbonylpiperidin-3-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 779932
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC1CN(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C22H29N3O2/c1-13-6-7-14(2)21-20(13)18(15(3)23-21)11-19(26)24-17-5-4-10-25(12-17)22(27)16-8-9-16/h6-7,16-17,23H,4-5,8-12H2,1-3H3,(H,24,26)
• InChIKey: JYVVPFGBMGBQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopropanecarbonylpiperidin-3-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(1-cyclopropanecarbonylpiperidin-3-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-(cyclopropylcarbonyl)-3-piperidinyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.8122835
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.843793
• LogD (pH = 7.4): 2.8437932
• Log P: 2.8437932
• 摩尔折射率: 107.3038 cm^3
• 极化性: 42.03877 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.81
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4