N-cyclopropyl-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 665725
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H31N5O/c1-2-15-12-21-20(22-13-15)24-10-7-18(8-11-24)25-9-3-4-16(14-25)19(26)23-17-5-6-17/h12-13,16-18H,2-11,14H2,1H3,(H,23,26)
• InChIKey: NXMNRJCGYHLFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(5-ethylpyrimidin-2-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.480513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4196763
• LogD (pH = 7.4): -0.04475506
• Log P: 1.9326776
• 摩尔折射率: 104.3482 cm^3
• 极化性: 39.615322 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: 2.29
• LOG S: -3.76
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5