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

• ChemBase编号: 500788
• 分子式: C27H29ClFN3O
• 平均质量: 465.9900632
• 单一同位素质量: 465.19831846
• SMILES: C(=O)(N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ccc(c(c1)Cl)F)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C27H29ClFN3O/c1-31(19-21-9-13-30-14-10-21)26(17-20-5-3-2-4-6-20)22-11-15-32(16-12-22)27(33)23-7-8-25(29)24(28)18-23/h2-10,13-14,18,22,26H,11-12,15-17,19H2,1H3
• InChIKey: KXJZNKHGZKAPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[1-(3-chloro-4-fluorobenzoyl)-4-piperidinyl]-N-methyl-2-phenyl-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6696746
• LogD (pH = 7.4): 2.8587925
• Log P: 5.085094
• 摩尔折射率: 131.7136 cm^3
• 极化性: 50.283234 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.6
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7