1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-phenoxyethan-1-one

• ChemBase编号: 592438
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: N1(C(=O)COc2ccccc2)CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)COc1ccccc1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C28H33N3O2/c1-30(21-24-11-8-16-29-20-24)27(19-23-9-4-2-5-10-23)25-14-17-31(18-15-25)28(32)22-33-26-12-6-3-7-13-26/h2-13,16,20,25,27H,14-15,17-19,21-22H2,1H3
• InChIKey: ALTAIULUHICPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-phenoxyethan-1-one
• IUPAC传统名: 1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-phenoxyethanone
• 别名: N-methyl-1-[1-(phenoxyacetyl)-4-piperidinyl]-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.586504
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61161065
• LogD (pH = 7.4): 1.8869171
• Log P: 4.001076
• 摩尔折射率: 131.984 cm^3
• 极化性: 51.504738 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: 3.81
• LOG S: -3.54
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9