N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 441776
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C22H27N5O/c1-14-10-15(2)21-19(11-14)18(16(3)25-21)12-20(28)26-17-6-4-9-27(13-17)22-23-7-5-8-24-22/h5,7-8,10-11,17,25H,4,6,9,12-13H2,1-3H3,(H,26,28)
• InChIKey: VVFPRJFAWBOBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-(2-pyrimidinyl)-3-piperidinyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.480621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4813273
• LogD (pH = 7.4): 3.4834712
• Log P: 3.4834986
• 摩尔折射率: 112.7422 cm^3
• 极化性: 43.14122 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 3.43
• LOG S: -6.39
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4