N-cyclopropyl-1-{1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 342632
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: n1c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)cc(nc1C(C)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1cc(C)nc(n1)C(C)C)NC1CC1
• InChI: InChI=1S/C22H35N5O/c1-15(2)21-23-16(3)13-20(25-21)26-11-8-19(9-12-26)27-10-4-5-17(14-27)22(28)24-18-6-7-18/h13,15,17-19H,4-12,14H2,1-3H3,(H,24,28)
• InChIKey: NSXLSXNKKZKFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-isopropyl-6-methylpyrimidin-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.556014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6887795
• LogD (pH = 7.4): 0.7418147
• Log P: 2.8874235
• 摩尔折射率: 113.4908 cm^3
• 极化性: 43.215343 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.61
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5