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

• ChemBase编号: 427873
• 分子式: C28H32FN3O2
• 平均质量: 461.5709832
• 单一同位素质量: 461.2478555
• SMILES: C(=O)(N1CCC(C(N(Cc2ncccc2)C)Cc2cc(OC)ccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C28H32FN3O2/c1-31(20-25-10-3-4-14-30-25)27(18-21-7-5-11-26(17-21)34-2)22-12-15-32(16-13-22)28(33)23-8-6-9-24(29)19-23/h3-11,14,17,19,22,27H,12-13,15-16,18,20H2,1-2H3
• InChIKey: RSQHLHLBMAEFGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 132.8498 cm^3
• 极化性: 50.90837 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4276599
• LogD (pH = 7.4): 3.150824
• Log P: 4.4048495

Provided by Chembridge

• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.76