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

• ChemBase编号: 608515
• 分子式: C27H42F3N5O
• 平均质量: 509.6504896
• 单一同位素质量: 509.33414565
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@@H](C1)NC1CCN(CC1)CCC)C(C)C
• Canonical SMILES: CCCN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C27H42F3N5O/c1-4-10-32-11-8-22(9-12-32)31-23-18-25(35(19-23)20(2)3)26(36)34-15-13-33(14-16-34)24-7-5-6-21(17-24)27(28,29)30/h5-7,17,20,22-23,25,31H,4,8-16,18-19H2,1-3H3/t23-,25-/m0/s1
• InChIKey: QVYFYCZGJWNYIM-ZCYQVOJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3702867
• LogD (pH = 7.4): 0.28461736
• Log P: 3.3999248
• 摩尔折射率: 139.138 cm^3
• 极化性: 52.84963 Å^3
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.52
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 4