1-ethyl-N-[(3S,5S)-1-(propan-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]piperidin-4-amine

• ChemBase编号: 360012
• 分子式: C26H40F3N5O
• 平均质量: 495.6239096
• 单一同位素质量: 495.31849559
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@@H](C1)NC1CCN(CC1)CC)C(C)C
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C26H40F3N5O/c1-4-31-10-8-21(9-11-31)30-22-17-24(34(18-22)19(2)3)25(35)33-14-12-32(13-15-33)23-7-5-6-20(16-23)26(27,28)29/h5-7,16,19,21-22,24,30H,4,8-15,17-18H2,1-3H3/t22-,24-/m0/s1
• InChIKey: YFVDCZVFDJSDKZ-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3S,5S)-1-(propan-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]piperidin-4-amine
• IUPAC传统名: 1-ethyl-N-[(3S,5S)-1-isopropyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]piperidin-4-amine
• 别名: 1-ethyl-N-[(3S,5S)-1-isopropyl-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6792426
• LogD (pH = 7.4): -0.012560659
• Log P: 2.8774023
• 摩尔折射率: 134.614 cm^3
• 极化性: 51.016655 Å^3
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.11
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 4