3-(1H-1,2,3-benzotriazol-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide

• ChemBase编号: 447268
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1nc2c(n1CCC(=O)NCCC1CN(CCC1)C)cccc2
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C17H25N5O/c1-21-11-4-5-14(13-21)8-10-18-17(23)9-12-22-16-7-3-2-6-15(16)19-20-22/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,18,23)
• InChIKey: XONVOIFPTQEMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
• 别名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.897317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8699228
• LogD (pH = 7.4): -0.51260114
• Log P: 1.4886633
• 摩尔折射率: 101.6471 cm^3
• 极化性: 36.03628 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6