N'-(2-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}ethyl)ethanediamide

• ChemBase编号: 402769
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c1(c(ccs1)C)CN1CC(CCNC(=O)C(=O)N)CCC1
• Canonical SMILES: NC(=O)C(=O)NCCC1CCCN(C1)Cc1sccc1C
• InChI: InChI=1S/C15H23N3O2S/c1-11-5-8-21-13(11)10-18-7-2-3-12(9-18)4-6-17-15(20)14(16)19/h5,8,12H,2-4,6-7,9-10H2,1H3,(H2,16,19)(H,17,20)
• InChIKey: ZGWRDEOHGKNAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}ethyl)ethanediamide
• IUPAC传统名: N'-(2-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}ethyl)ethanediamide
• 别名: N-(2-{1-[(3-methyl-2-thienyl)methyl]piperidin-3-yl}ethyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 13.49545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9821868
• LogD (pH = 7.4): -0.7874986
• Log P: 1.4287907
• 摩尔折射率: 84.3935 cm^3
• 极化性: 32.390846 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.46
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6