methyl({1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 822948
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(C(=O)N2CCC(C(N(Cc3ccncc3)C)Cc3ccccc3)CC2)c(nco1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ocnc1C)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H30N4O2/c1-19-24(31-18-27-19)25(30)29-14-10-22(11-15-29)23(16-20-6-4-3-5-7-20)28(2)17-21-8-12-26-13-9-21/h3-9,12-13,18,22-23H,10-11,14-17H2,1-2H3
• InChIKey: WJEHKHGGDXLATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: methyl({1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-4-ylmethyl)amine
• 别名: N-methyl-1-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinyl}-2-phenyl-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0838094
• LogD (pH = 7.4): 0.10530862
• Log P: 2.33161
• 摩尔折射率: 121.8708 cm^3
• 极化性: 46.49419 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.26
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7