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

• ChemBase编号: 552969
• 分子式: C20H26ClN5O2
• 平均质量: 403.90574
• 单一同位素质量: 403.17750278
• SMILES: C(=O)(C(n1ncnc1)C)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)C(n1cncn1)C
• InChI: InChI=1S/C20H26ClN5O2/c1-15(26-14-22-13-24-26)20(28)25-9-7-16(8-10-25)5-6-19(27)23-12-17-3-2-4-18(21)11-17/h2-4,11,13-16H,5-10,12H2,1H3,(H,23,27)
• InChIKey: XVBZAAWAHWTINV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.773787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8530837
• LogD (pH = 7.4): 1.8532729
• Log P: 1.8532753
• 摩尔折射率: 120.0239 cm^3
• 极化性: 41.534634 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 1.99
• LOG S: -4.25
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7