N-{2-[methyl(2-phenylethyl)amino]ethyl}-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 715443
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C(C1N(C)CCCC1)C(=O)NCCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)CC1CCCCN1C
• InChI: InChI=1S/C19H31N3O/c1-21(14-11-17-8-4-3-5-9-17)15-12-20-19(23)16-18-10-6-7-13-22(18)2/h3-5,8-9,18H,6-7,10-16H2,1-2H3,(H,20,23)
• InChIKey: BEWCODXOBDKLNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[methyl(2-phenylethyl)amino]ethyl}-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N-{2-[methyl(2-phenylethyl)amino]ethyl}-2-(1-methylpiperidin-2-yl)acetamide
• 别名: N-{2-[methyl(2-phenylethyl)amino]ethyl}-2-(1-methylpiperidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.259068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9749804
• LogD (pH = 7.4): -0.90262854
• Log P: 2.263811
• 摩尔折射率: 96.6899 cm^3
• 极化性: 37.74489 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.38
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8