3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide

• ChemBase编号: 498724
• 分子式: C18H30ClN5O
• 平均质量: 367.9167
• 单一同位素质量: 367.21388829
• SMILES: n1c(n[nH]c1CCC(=O)N(CC1(N2CCCCC2)CCCCC1)C)Cl
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C18H30ClN5O/c1-23(16(25)9-8-15-20-17(19)22-21-15)14-18(10-4-2-5-11-18)24-12-6-3-7-13-24/h2-14H2,1H3,(H,20,21,22)
• InChIKey: PLXLEOFSCYHDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• 别名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 8.359666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74351954
• LogD (pH = 7.4): 0.35829973
• Log P: 1.2305913
• 摩尔折射率: 102.4326 cm^3
• 极化性: 39.02578 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.44
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6