N-cyclopentyl-1-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 719640
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCC2CCCC2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1)CCC1CCCC1
• InChI: InChI=1S/C21H33N5O2/c27-20(10-9-16-5-1-2-6-16)25-13-11-18(12-14-25)26-15-19(23-24-26)21(28)22-17-7-3-4-8-17/h15-18H,1-14H2,(H,22,28)
• InChIKey: BFNBDOCDICFPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-[1-(3-cyclopentylpropanoyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.390902
• LogD (pH = 7.4): 2.3908887
• Log P: 2.3909028
• 摩尔折射率: 118.8343 cm^3
• 极化性: 41.29787 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.63
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6