N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 418586
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2oc(cc2)CC)CC1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C28H35N3O3/c1-4-23-11-12-25(34-23)20-31-16-13-22(14-17-31)27(19-21-8-7-9-24(18-21)33-3)30(2)28(32)26-10-5-6-15-29-26/h5-12,15,18,22,27H,4,13-14,16-17,19-20H2,1-3H3
• InChIKey: URFHNUSZBSCURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• 别名: N-[1-{1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5679973
• LogD (pH = 7.4): 3.3343022
• Log P: 4.3488564
• 摩尔折射率: 134.8482 cm^3
• 极化性: 51.814064 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: 3.97
• LOG S: -4.33
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7