N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 389177
• 分子式: C27H32FN5O2
• 平均质量: 477.5736832
• 单一同位素质量: 477.25400351
• SMILES: n1(ncc(c1)CN(C1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1)C)c1ccc(cc1)F
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)N1CCOCC1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C27H32FN5O2/c1-30(19-21-18-29-33(20-21)26-8-4-23(28)5-9-26)24-10-12-31(13-11-24)25-6-2-22(3-7-25)27(34)32-14-16-35-17-15-32/h2-9,18,20,24H,10-17,19H2,1H3
• InChIKey: BPLFPJHHCQNUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-[4-(4-morpholinylcarbonyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12697224
• LogD (pH = 7.4): 1.8375428
• Log P: 3.1405814
• 摩尔折射率: 137.0747 cm^3
• 极化性: 51.63632 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.65
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6