N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 501573
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)CC1CCN(CC1)C(C)C
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H31N5O/c1-4-23-18(19-12-20-23)17(15-5-6-15)21-16(24)11-14-7-9-22(10-8-14)13(2)3/h12-15,17H,4-11H2,1-3H3,(H,21,24)
• InChIKey: KPQLYOYZQCLMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.147428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.804415
• LogD (pH = 7.4): -0.3942543
• Log P: 1.5303196
• 摩尔折射率: 107.2844 cm^3
• 极化性: 36.91613 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.71
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7