1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 705125
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: N1(C(=O)CCn2ncnc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCn1cncn1
• InChI: InChI=1S/C19H27N5O/c1-15(2)16-5-7-17(8-6-16)22-18-4-3-10-23(12-18)19(25)9-11-24-14-20-13-21-24/h5-8,13-15,18,22H,3-4,9-12H2,1-2H3
• InChIKey: PVQZBOWWMRPQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: N-(4-isopropylphenyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9549848
• LogD (pH = 7.4): 2.0536497
• Log P: 2.0550644
• 摩尔折射率: 112.2199 cm^3
• 极化性: 37.646538 Å^3
• 极化表面积: 63.05 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: 3.06
• LOG S: -4.34
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5