[(3,5-difluorophenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 743383
• 分子式: C22H29F2N3O
• 平均质量: 389.4819664
• 单一同位素质量: 389.227869
• SMILES: N(Cc1cc(cc(c1)F)F)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cc(F)cc(c1)F)Cc1ccncc1
• InChI: InChI=1S/C22H29F2N3O/c1-28-11-10-26-8-4-19(5-9-26)16-27(15-18-2-6-25-7-3-18)17-20-12-21(23)14-22(24)13-20/h2-3,6-7,12-14,19H,4-5,8-11,15-17H2,1H3
• InChIKey: OTCHWWGBSOSFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-difluorophenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(3,5-difluorophenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (3,5-difluorobenzyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5782454
• LogD (pH = 7.4): 0.6990312
• Log P: 3.1472785
• 摩尔折射率: 108.8018 cm^3
• 极化性: 41.59958 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -1.88
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8