N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

• ChemBase编号: 860109
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: N1(CC(CCNC(=O)CC2=CCNCC2)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)CC1=CCNCC1
• InChI: InChI=1S/C15H27N3O/c1-18-10-2-3-14(12-18)6-9-17-15(19)11-13-4-7-16-8-5-13/h4,14,16H,2-3,5-12H2,1H3,(H,17,19)
• InChIKey: XCSBUFVTWQSZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.226488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -6.376157
• LogD (pH = 7.4): -3.9968348
• Log P: 0.16787063
• 摩尔折射率: 79.9354 cm^3
• 极化性: 30.923046 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.12
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5