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

• ChemBase编号: 582217
• 分子式: C31H33N3O2
• 平均质量: 479.61262
• 单一同位素质量: 479.25727731
• SMILES: C(=O)(N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1)c1cc(c2occc2)ccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cccc(c1)c1ccco1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C31H33N3O2/c1-33(23-25-12-16-32-17-13-25)29(21-24-7-3-2-4-8-24)26-14-18-34(19-15-26)31(35)28-10-5-9-27(22-28)30-11-6-20-36-30/h2-13,16-17,20,22,26,29H,14-15,18-19,21,23H2,1H3
• InChIKey: IXHXTUWKZAVXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[3-(furan-2-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: (1-{1-[3-(furan-2-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-4-ylmethyl)amine
• 别名: (1-{1-[3-(2-furyl)benzoyl]-4-piperidinyl}-2-phenylethyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6304
• LogD (pH = 7.4): 2.8195179
• Log P: 5.0458193
• 摩尔折射率: 144.2195 cm^3
• 极化性: 56.61867 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.78
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8