N-(1H-1,2,3-benzotriazol-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 838983
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H20N6O2/c25-18(20-14-3-4-16-17(10-14)22-23-21-16)24-8-5-15(6-9-24)26-12-13-2-1-7-19-11-13/h1-4,7,10-11,15H,5-6,8-9,12H2,(H,20,25)(H,21,22,23)
• InChIKey: UGFODWLFEYTVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3-benzotriazol-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(1H-1,2,3-benzotriazol-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-1H-1,2,3-benzotriazol-5-yl-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.606472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0603007
• LogD (pH = 7.4): 1.0944258
• Log P: 1.120786
• 摩尔折射率: 98.3224 cm^3
• 极化性: 37.647644 Å^3
• 极化表面积: 96.03 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: 0.77
• LOG S: -1.13
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4