N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

• ChemBase编号: 718688
• 分子式: C16H22F4N4
• 平均质量: 346.3662928
• 单一同位素质量: 346.1780596
• SMILES: C(c1cnc(N2CCC(NC[C@H]3NC[C@H](C3)F)CC2)cc1)(F)(F)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H22F4N4/c17-12-7-14(21-9-12)10-22-13-3-5-24(6-4-13)15-2-1-11(8-23-15)16(18,19)20/h1-2,8,12-14,21-22H,3-7,9-10H2/t12-,14-/m0/s1
• InChIKey: JABNQAXYIZRQHX-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6489542
• LogD (pH = 7.4): -0.57761604
• Log P: 1.8242368
• 摩尔折射率: 84.3347 cm^3
• 极化性: 31.41927 Å^3
• 极化表面积: 40.19 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.61
• 极化表面积: 40.19 Å^2
• 可自由旋转的化学键: 5