N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

• ChemBase编号: 783311
• 分子式: C18H27F3N4O
• 平均质量: 372.4283896
• 单一同位素质量: 372.21369616
• SMILES: C(c1cnc(N2CCC(N[C@@H]3[C@H](CN(C3)C)OCC)CC2)cc1)(F)(F)F
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC1CCN(CC1)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C18H27F3N4O/c1-3-26-16-12-24(2)11-15(16)23-14-6-8-25(9-7-14)17-5-4-13(10-22-17)18(19,20)21/h4-5,10,14-16,23H,3,6-9,11-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: KHBGLWIMFLFXTB-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5738337
• LogD (pH = 7.4): 0.22744402
• Log P: 2.2561677
• 摩尔折射率: 95.9559 cm^3
• 极化性: 35.99582 Å^3
• 极化表面积: 40.63 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.15
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 6