methyl({1-[1-(5-phenoxyfuran-2-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 639785
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: c1(C(=O)N2CCC(C(N(Cc3ccncc3)C)Cc3ccccc3)CC2)oc(cc1)Oc1ccccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ccc(o1)Oc1ccccc1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C31H33N3O3/c1-33(23-25-14-18-32-19-15-25)28(22-24-8-4-2-5-9-24)26-16-20-34(21-17-26)31(35)29-12-13-30(37-29)36-27-10-6-3-7-11-27/h2-15,18-19,26,28H,16-17,20-23H2,1H3
• InChIKey: SGQFOZFBXZNGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[1-(5-phenoxyfuran-2-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: methyl({1-[1-(5-phenoxyfuran-2-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-4-ylmethyl)amine
• 别名: N-methyl-1-[1-(5-phenoxy-2-furoyl)-4-piperidinyl]-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): 1.572753
• LogD (pH = 7.4): 2.7618709
• Log P: 4.988172
• 摩尔折射率: 144.5774 cm^3
• 极化性: 55.952274 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -4.52
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9