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

• ChemBase编号: 668231
• 分子式: C25H36FN3O
• 平均质量: 413.5712432
• 单一同位素质量: 413.28424101
• SMILES: N1(Cc2occc2)CCC(N(CC2CCN(CCc3ccc(F)cc3)CC2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)Cc1ccco1)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H36FN3O/c1-27(24-11-16-29(17-12-24)20-25-3-2-18-30-25)19-22-9-14-28(15-10-22)13-8-21-4-6-23(26)7-5-21/h2-7,18,22,24H,8-17,19-20H2,1H3
• InChIKey: DDPORRHCVNNWTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.2612624
• LogD (pH = 7.4): -1.4206111
• Log P: 3.6449385
• 摩尔折射率: 122.2958 cm^3
• 极化性: 47.104736 Å^3
• 极化表面积: 22.86 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: 3.79
• LOG S: -2.41
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 8