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

• ChemBase编号: 657986
• 分子式: C17H26ClFN2
• 平均质量: 312.8531432
• 单一同位素质量: 312.17685474
• SMILES: N1(CC(CN(Cc2cc(cc(c2)F)Cl)C)CCC1)C(C)C
• Canonical SMILES: CN(Cc1cc(F)cc(c1)Cl)CC1CCCN(C1)C(C)C
• InChI: InChI=1S/C17H26ClFN2/c1-13(2)21-6-4-5-14(12-21)10-20(3)11-15-7-16(18)9-17(19)8-15/h7-9,13-14H,4-6,10-12H2,1-3H3
• InChIKey: OASJXYKEFVGGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-5-fluorophenyl)methyl](methyl){[1-(propan-2-yl)piperidin-3-yl]methyl}amine
• IUPAC传统名: [(3-chloro-5-fluorophenyl)methyl][(1-isopropylpiperidin-3-yl)methyl]methylamine
• 别名: (3-chloro-5-fluorobenzyl)[(1-isopropyl-3-piperidinyl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2968744
• LogD (pH = 7.4): 1.0386171
• Log P: 3.9637358
• 摩尔折射率: 88.9596 cm^3
• 极化性: 34.42129 Å^3
• 极化表面积: 6.48 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: 0
• Log P: 3.89
• LOG S: -3.8
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5