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

• ChemBase编号: 649460
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: C(=O)(N1CCC(Sc2cc(ccc2)C)CC1)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H21N5OS/c1-13-3-2-4-16(11-13)26-15-7-9-24(10-8-15)19(25)20-14-5-6-17-18(12-14)22-23-21-17/h2-6,11-12,15H,7-10H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: LNYBHCVQBMIRNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.606418
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.396428
• LogD (pH = 7.4): 3.3712296
• Log P: 3.3967643
• 摩尔折射率: 106.8107 cm^3
• 极化性: 40.825737 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.66
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3