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

• ChemBase编号: 735831
• 分子式: C19H29FN2
• 平均质量: 304.4453632
• 单一同位素质量: 304.23147716
• SMILES: N1(CC(CN(C2CCC2)C)CCC1)CCc1ccc(F)cc1
• Canonical SMILES: CN(C1CCC1)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2/c1-21(19-5-2-6-19)14-17-4-3-12-22(15-17)13-11-16-7-9-18(20)10-8-16/h7-10,17,19H,2-6,11-15H2,1H3
• InChIKey: KVTXUAPVDOLSBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.8336611
• LogD (pH = 7.4): 0.40906638
• Log P: 3.7851026
• 摩尔折射率: 91.5546 cm^3
• 极化性: 35.443798 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -2.88
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6