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

• ChemBase编号: 508648
• 分子式: C26H37FN4
• 平均质量: 424.5971832
• 单一同位素质量: 424.30022542
• SMILES: N1(Cc2cnccc2)CCC(N(CC2CCN(CCc3ccc(F)cc3)CC2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)Cc1cccnc1)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C26H37FN4/c1-29(26-11-17-31(18-12-26)21-24-3-2-13-28-19-24)20-23-9-15-30(16-10-23)14-8-22-4-6-25(27)7-5-22/h2-7,13,19,23,26H,8-12,14-18,20-21H2,1H3
• InChIKey: INURIVGLZHAHSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.520235
• LogD (pH = 7.4): -1.6957623
• Log P: 3.3670194
• 摩尔折射率: 127.748 cm^3
• 极化性: 49.35523 Å^3
• 极化表面积: 22.61 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: 3.11
• LOG S: -2.48
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8