N-methyl-4-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 618317
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C18H23N3OS/c1-19-17-13-14(9-10-20-17)18(22)21-11-3-2-5-15(21)7-8-16-6-4-12-23-16/h4,6,9-10,12-13,15H,2-3,5,7-8,11H2,1H3,(H,19,20)
• InChIKey: KZYKZAAJKOVGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-4-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-methyl-4-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3135176
• LogD (pH = 7.4): 3.4002836
• Log P: 3.401519
• 摩尔折射率: 96.1049 cm^3
• 极化性: 35.651672 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.22
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5