N-[(2-chlorophenyl)methyl]-2-(2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide

• ChemBase编号: 316338
• 分子式: C30H32ClN5O2
• 平均质量: 530.06038
• 单一同位素质量: 529.22445297
• SMILES: c1(n(cnn1)C)C1CCN(Cc2cc(ccc2OCC(=O)NCc2c(Cl)cccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)COc1ccc(cc1CN1CCC(CC1)c1nncn1C)c1ccccc1
• InChI: InChI=1S/C30H32ClN5O2/c1-35-21-33-34-30(35)23-13-15-36(16-14-23)19-26-17-24(22-7-3-2-4-8-22)11-12-28(26)38-20-29(37)32-18-25-9-5-6-10-27(25)31/h2-12,17,21,23H,13-16,18-20H2,1H3,(H,32,37)
• InChIKey: GVLPYJHETSVKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-(2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-2-(2-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide
• 别名: N-(2-chlorobenzyl)-2-[(3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]methyl}-4-biphenylyl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.676486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3069838
• LogD (pH = 7.4): 3.062176
• Log P: 4.1649528
• 摩尔折射率: 152.7256 cm^3
• 极化性: 59.19624 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.83
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9