N,N-diethyl-2-(4-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

• ChemBase编号: 463870
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCC(CC1)Sc1ccccc1C)CC
• InChI: InChI=1S/C21H29N5O2S/c1-4-24(5-2)20(27)15-26-14-18(22-23-26)21(28)25-12-10-17(11-13-25)29-19-9-7-6-8-16(19)3/h6-9,14,17H,4-5,10-13,15H2,1-3H3
• InChIKey: USRJYTWACCSWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(4-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide
• IUPAC传统名: N,N-diethyl-2-(4-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)acetamide
• 别名: N,N-diethyl-2-[4-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-1H-1,2,3-triazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2800465
• LogD (pH = 7.4): 2.2800467
• Log P: 2.2800467
• 摩尔折射率: 128.4351 cm^3
• 极化性: 44.2563 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.91
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5