N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase编号: 436732
• 分子式: C27H38F3N5O2
• 平均质量: 521.6181296
• 单一同位素质量: 521.29776014
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)N(Cc1nocc1)C)C(C)C
• Canonical SMILES: O=C(N(Cc1nocc1)C)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C27H38F3N5O2/c1-20(2)35-11-9-25(21(18-35)7-8-26(36)32(3)19-23-10-16-37-31-23)34-14-12-33(13-15-34)24-6-4-5-22(17-24)27(28,29)30/h4-6,10,16-17,20-21,25H,7-9,11-15,18-19H2,1-3H3/t21-,25+/m0/s1
• InChIKey: OGBVKQQOZZTPDW-SQJMNOBHSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)propanamide
• 别名: 3-((3S*,4R*)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)-N-(3-isoxazolylmethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2276688
• LogD (pH = 7.4): 1.2396197
• Log P: 3.465566
• 摩尔折射率: 139.5607 cm^3
• 极化性: 52.163017 Å^3
• 极化表面积: 56.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.52
• 极化表面积: 56.06 Å^2
• 可自由旋转的化学键: 7