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

• ChemBase编号: 472052
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(C(=O)N2CCC(C(N(Cc3ccncc3)C)Cc3ccccc3)CC2)nonc1C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1nonc1C)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C24H29N5O2/c1-18-23(27-31-26-18)24(30)29-14-10-21(11-15-29)22(16-19-6-4-3-5-7-19)28(2)17-20-8-12-25-13-9-20/h3-9,12-13,21-22H,10-11,14-17H2,1-2H3
• InChIKey: LLTHPIYIKCPJCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9710061
• LogD (pH = 7.4): 0.21811172
• Log P: 2.444413
• 摩尔折射率: 121.2825 cm^3
• 极化性: 45.6311 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.9
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7