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

• ChemBase编号: 583427
• 分子式: C20H31FN2O
• 平均质量: 334.4713432
• 单一同位素质量: 334.24204184
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(CC2COCC2)C)CC1
• Canonical SMILES: CN(CC1COCC1)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H31FN2O/c1-22(15-19-8-12-24-16-19)14-18-6-10-23(11-7-18)9-5-17-3-2-4-20(21)13-17/h2-4,13,18-19H,5-12,14-16H2,1H3
• InChIKey: KOGFYCDIOQOHME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7372606
• LogD (pH = 7.4): -1.6005768
• Log P: 2.8521874
• 摩尔折射率: 98.4349 cm^3
• 极化性: 37.96987 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -1.96
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7