1-{4-[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 445859
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: N1(C(=O)C)CCC(N(CC2CN(CCc3c(F)cccc3)CCC2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H34FN3O/c1-18(27)26-14-10-21(11-15-26)24(2)16-19-6-5-12-25(17-19)13-9-20-7-3-4-8-22(20)23/h3-4,7-8,19,21H,5-6,9-17H2,1-2H3
• InChIKey: XWIPAHUYDXIGHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]piperidin-1-yl}ethanone
• 别名: 1-acetyl-N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-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): -3.1815279
• LogD (pH = 7.4): -1.0661218
• Log P: 2.1286697
• 摩尔折射率: 109.4647 cm^3
• 极化性: 42.170353 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.68
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6