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

• ChemBase编号: 856209
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nnn(c1)C1CCN(Cc2occc2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccco1)NC1CCCC1
• InChI: InChI=1S/C18H25N5O2/c24-18(19-14-4-1-2-5-14)17-13-23(21-20-17)15-7-9-22(10-8-15)12-16-6-3-11-25-16/h3,6,11,13-15H,1-2,4-5,7-10,12H2,(H,19,24)
• InChIKey: RSWAQUQDAUQXDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8727618
• LogD (pH = 7.4): 0.8964953
• Log P: 1.6466244
• 摩尔折射率: 105.7893 cm^3
• 极化性: 35.83547 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.88
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5