N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 446650
• 分子式: C20H33FN6
• 平均质量: 376.5146232
• 单一同位素质量: 376.27507331
• SMILES: n1c(nc(cc1N1CCC(NC[C@H]2NC[C@H](C2)F)CC1)C)N1CCCCC1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC1CCN(CC1)c1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C20H33FN6/c1-15-11-19(25-20(24-15)27-7-3-2-4-8-27)26-9-5-17(6-10-26)23-14-18-12-16(21)13-22-18/h11,16-18,22-23H,2-10,12-14H2,1H3/t16-,18-/m0/s1
• InChIKey: OXZBYCJTQCLVQZ-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0050364
• LogD (pH = 7.4): -0.8253974
• Log P: 2.0091164
• 摩尔折射率: 108.2903 cm^3
• 极化性: 40.75687 Å^3
• 极化表面积: 56.32 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: 2
• Log P: 2.6
• LOG S: -3.16
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5