({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[2-(propan-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 600483
• 分子式: C23H33FN4
• 平均质量: 384.5333232
• 单一同位素质量: 384.2689253
• SMILES: c1(ncc(cn1)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C)C(C)C
• Canonical SMILES: CN(Cc1cnc(nc1)C(C)C)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C23H33FN4/c1-18(2)23-25-13-21(14-26-23)16-27(3)15-20-5-4-11-28(17-20)12-10-19-6-8-22(24)9-7-19/h6-9,13-14,18,20H,4-5,10-12,15-17H2,1-3H3
• InChIKey: MRGFGWVDJFZNSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[2-(propan-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(2-isopropylpyrimidin-5-yl)methyl]methylamine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(2-isopropylpyrimidin-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68968964
• LogD (pH = 7.4): 1.9823213
• Log P: 4.3272114
• 摩尔折射率: 114.8451 cm^3
• 极化性: 43.89313 Å^3
• 极化表面积: 32.26 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: 3.42
• LOG S: -3.92
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8