methyl(2-phenylethyl)[(4-{[1-(pyridine-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase编号: 714173
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: N1(C(=O)c2ncccc2)CC(COc2ccc(CN(CCc3ccccc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C28H33N3O2/c1-30(19-16-23-8-3-2-4-9-23)20-24-12-14-26(15-13-24)33-22-25-10-7-18-31(21-25)28(32)27-11-5-6-17-29-27/h2-6,8-9,11-15,17,25H,7,10,16,18-22H2,1H3
• InChIKey: PGNKHVQTGSARBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenylethyl)[(4-{[1-(pyridine-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC传统名: methyl(2-phenylethyl)[(4-{[1-(pyridine-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• 别名: N-methyl-2-phenyl-N-(4-{[1-(2-pyridinylcarbonyl)-3-piperidinyl]methoxy}benzyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2016065
• LogD (pH = 7.4): 2.5864232
• Log P: 4.548316
• 摩尔折射率: 133.0146 cm^3
• 极化性: 51.28775 Å^3
• 极化表面积: 45.67 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: 3.98
• LOG S: -5.13
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9