[(4-chloro-3-fluorophenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 631562
• 分子式: C22H29ClFN3O
• 平均质量: 405.9365632
• 单一同位素质量: 405.19831846
• SMILES: N(Cc1cc(c(cc1)Cl)F)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(c(c1)F)Cl)Cc1ccncc1
• InChI: InChI=1S/C22H29ClFN3O/c1-28-13-12-26-10-6-19(7-11-26)16-27(15-18-4-8-25-9-5-18)17-20-2-3-21(23)22(24)14-20/h2-5,8-9,14,19H,6-7,10-13,15-17H2,1H3
• InChIKey: HTIUCVRDCVBNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-fluorophenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-chloro-3-fluorophenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (4-chloro-3-fluorobenzyl){[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): -2.6356575
• LogD (pH = 7.4): 0.62609947
• Log P: 3.6086214
• 摩尔折射率: 113.3902 cm^3
• 极化性: 43.83277 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: 3.82
• LOG S: -2.19
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8