N-cyclopropyl-1-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 513458
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc(ncc3)CC)CC2)CCC1)NC1CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H33N5O/c1-2-20-22-10-7-18(23-20)15-25-12-8-19(9-13-25)26-11-3-4-16(14-26)21(27)24-17-5-6-17/h7,10,16-17,19H,2-6,8-9,11-15H2,1H3,(H,24,27)
• InChIKey: AWWZBWBWSUAMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(2-ethylpyrimidin-4-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.800276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4587145
• LogD (pH = 7.4): -1.1452084
• Log P: 1.4123461
• 摩尔折射率: 107.6032 cm^3
• 极化性: 41.840744 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.43
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6