1-(morpholin-4-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one

• ChemBase编号: 728757
• 分子式: C29H38F3N5O2
• 平均质量: 545.6395296
• 单一同位素质量: 545.29776014
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3cnccc3)CCC(=O)N3CCOCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCOCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C29H38F3N5O2/c30-29(31,32)25-4-1-5-26(19-25)35-11-13-36(14-12-35)27-8-10-34(21-23-3-2-9-33-20-23)22-24(27)6-7-28(38)37-15-17-39-18-16-37/h1-5,9,19-20,24,27H,6-8,10-18,21-22H2/t24-,27+/m0/s1
• InChIKey: IGWQKMHWIUAEJZ-RPLLCQBOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one
• 别名: 4-[3-((3S*,4R*)-1-(3-pyridinylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3837185
• LogD (pH = 7.4): 1.2017931
• Log P: 2.8099928
• 摩尔折射率: 146.3911 cm^3
• 极化性: 55.214615 Å^3
• 极化表面积: 52.15 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.93
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7