({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 649709
• 分子式: C25H31FN4
• 平均质量: 406.5388432
• 单一同位素质量: 406.25327523
• SMILES: n1(ncc(c1)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnn(c1)c1ccccc1)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H31FN4/c1-28(18-23-16-27-30(20-23)25-7-3-2-4-8-25)17-22-6-5-14-29(19-22)15-13-21-9-11-24(26)12-10-21/h2-4,7-12,16,20,22H,5-6,13-15,17-19H2,1H3
• InChIKey: HWHDJOVPVNCBGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(1-phenylpyrazol-4-yl)methyl]amine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35667458
• LogD (pH = 7.4): 2.2826
• Log P: 4.685261
• 摩尔折射率: 122.7167 cm^3
• 极化性: 47.335194 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.76
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8