(2E)-3-(3-fluorophenyl)-1-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]prop-2-en-1-one

• ChemBase编号: 511892
• 分子式: C27H30FN3O3
• 平均质量: 463.5438032
• 单一同位素质量: 463.22712006
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)CC(COc2ccc(CN(Cc3nocc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C27H30FN3O3/c1-30(19-25-13-15-34-29-25)17-22-7-10-26(11-8-22)33-20-23-5-3-14-31(18-23)27(32)12-9-21-4-2-6-24(28)16-21/h2,4,6-13,15-16,23H,3,5,14,17-20H2,1H3/b12-9+
• InChIKey: HFTVURZGBVCONH-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-1-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-1-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]prop-2-en-1-one
• 别名: 1-[4-({1-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-3-piperidinyl}methoxy)phenyl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9597075
• LogD (pH = 7.4): 4.106233
• Log P: 4.1854534
• 摩尔折射率: 131.6704 cm^3
• 极化性: 49.759735 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.18
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9