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

• ChemBase编号: 479048
• 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(CC2CCN(CCc3cc(F)ccc3)CC2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H34FN3O/c1-18(27)26-14-9-22(10-15-26)24(2)17-20-7-12-25(13-8-20)11-6-19-4-3-5-21(23)16-19/h3-5,16,20,22H,6-15,17H2,1-2H3
• InChIKey: QZUQJGZEZLPACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]piperidin-1-yl}ethanone
• 别名: 1-acetyl-N-({1-[2-(3-fluorophenyl)ethyl]-4-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): -4.4998803
• LogD (pH = 7.4): -2.3047154
• Log P: 2.0871131
• 摩尔折射率: 109.5635 cm^3
• 极化性: 42.168983 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: -1.8
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6