1-{2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 661013
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)CN2C(=O)CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CCCC1)CN1CCCCC1=O
• InChI: InChI=1S/C19H29N5O2/c25-18-7-3-4-10-23(18)14-19(26)22-11-8-16(9-12-22)24-13-17(20-21-24)15-5-1-2-6-15/h13,15-16H,1-12,14H2
• InChIKey: IYNPEJGCRWTJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 19.477964
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8641948
• LogD (pH = 7.4): 0.8641986
• Log P: 0.8641987
• 摩尔折射率: 109.4299 cm^3
• 极化性: 37.753098 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.65
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4