N-cyclopropyl-1-(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 419502
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnc(nc3)C(C)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cnc(nc1)C(C)C)NC1CC1
• InChI: InChI=1S/C22H35N5O/c1-16(2)21-23-12-17(13-24-21)14-26-10-7-20(8-11-26)27-9-3-4-18(15-27)22(28)25-19-5-6-19/h12-13,16,18-20H,3-11,14-15H2,1-2H3,(H,25,28)
• InChIKey: FGZIWYQVWGRZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2-isopropylpyrimidin-5-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(2-isopropylpyrimidin-5-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.822478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4746585
• LogD (pH = 7.4): -0.8013017
• Log P: 1.7898971
• 摩尔折射率: 112.6999 cm^3
• 极化性: 43.681835 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: 0.59
• LOG S: -2.52
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6