2-[3-(2-aminoethyl)piperidine-1-carbonyl]-N-[(3-methylthiophen-2-yl)methyl]aniline

• ChemBase编号: 373845
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: C(=O)(N1CC(CCC1)CCN)c1c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: NCCC1CCCN(C1)C(=O)c1ccccc1NCc1sccc1C
• InChI: InChI=1S/C20H27N3OS/c1-15-9-12-25-19(15)13-22-18-7-3-2-6-17(18)20(24)23-11-4-5-16(14-23)8-10-21/h2-3,6-7,9,12,16,22H,4-5,8,10-11,13-14,21H2,1H3
• InChIKey: JFDYZOWFUDZOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-aminoethyl)piperidine-1-carbonyl]-N-[(3-methylthiophen-2-yl)methyl]aniline
• IUPAC传统名: 2-[3-(2-aminoethyl)piperidine-1-carbonyl]-N-[(3-methylthiophen-2-yl)methyl]aniline
• 别名: (2-{[3-(2-aminoethyl)piperidin-1-yl]carbonyl}phenyl)[(3-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• Acid pKa: 16.642492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6463865
• LogD (pH = 7.4): 1.274548
• Log P: 3.6611395
• 摩尔折射率: 106.4681 cm^3
• 极化性: 39.830296 Å^3
• 极化表面积: 58.36 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: 2
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.99
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6