N-[2-(dimethylamino)ethyl]-N-methyl-1-(3-phenylpropyl)piperidin-3-amine

• ChemBase编号: 611488
• 分子式: C19H33N3
• 平均质量: 303.48542
• 单一同位素质量: 303.26744807
• SMILES: N1(CC(N(CCN(C)C)C)CCC1)CCCc1ccccc1
• Canonical SMILES: CN(CCN(C1CCCN(C1)CCCc1ccccc1)C)C
• InChI: InChI=1S/C19H33N3/c1-20(2)15-16-21(3)19-12-8-14-22(17-19)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,19H,7-8,11-17H2,1-3H3
• InChIKey: MFELLWVUFSFTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-(3-phenylpropyl)piperidin-3-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-(3-phenylpropyl)piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-[1-(3-phenylpropyl)-3-piperidinyl]-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2281606
• LogD (pH = 7.4): -0.5435685
• Log P: 3.150726
• 摩尔折射率: 97.2061 cm^3
• 极化性: 38.121563 Å^3
• 极化表面积: 9.72 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: 0
• Log P: 4.03
• LOG S: -0.64
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 7