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

• ChemBase编号: 401773
• 分子式: C19H24FN3
• 平均质量: 313.4123632
• 单一同位素质量: 313.195426
• SMILES: c1(c(nccc1)N)CN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C19H24FN3/c20-18-9-7-15(8-10-18)5-6-16-3-2-12-23(13-16)14-17-4-1-11-22-19(17)21/h1,4,7-11,16H,2-3,5-6,12-14H2,(H2,21,22)
• InChIKey: NERBWHXUYYEAJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6808311
• LogD (pH = 7.4): 2.377385
• Log P: 3.843484
• 摩尔折射率: 93.5847 cm^3
• 极化性: 35.26455 Å^3
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.61
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 5