N-(1H-1,2,3-benzotriazol-5-yl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 495739
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H26N6O2/c25-18(19-14-4-5-16-17(13-14)21-22-20-16)24-7-2-1-3-15(24)6-8-23-9-11-26-12-10-23/h4-5,13,15H,1-3,6-12H2,(H,19,25)(H,20,21,22)
• InChIKey: PVSKWECEQVPBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3-benzotriazol-5-yl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(1H-1,2,3-benzotriazol-5-yl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• 别名: N-1H-1,2,3-benzotriazol-5-yl-2-(2-morpholin-4-ylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.619149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1684626
• LogD (pH = 7.4): 1.2260745
• Log P: 1.2798374
• 摩尔折射率: 101.1624 cm^3
• 极化性: 38.96218 Å^3
• 极化表面积: 86.38 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: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.44
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 4