(1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 551681
• 分子式: C27H32FN3
• 平均质量: 417.5614832
• 单一同位素质量: 417.25802626
• SMILES: N(C(C1CCN(Cc2ccc(F)cc2)CC1)Cc1ccccc1)(Cc1cnccc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)C(N(Cc1cccnc1)C)Cc1ccccc1
• InChI: InChI=1S/C27H32FN3/c1-30(20-24-8-5-15-29-19-24)27(18-22-6-3-2-4-7-22)25-13-16-31(17-14-25)21-23-9-11-26(28)12-10-23/h2-12,15,19,25,27H,13-14,16-18,20-21H2,1H3
• InChIKey: RJBKQSIILZCVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(4-fluorobenzyl)-4-piperidinyl]-N-methyl-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1822773
• LogD (pH = 7.4): 1.6173491
• Log P: 5.1244535
• 摩尔折射率: 126.5797 cm^3
• 极化性: 48.96109 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 4.96
• LOG S: -3.61
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 8