N-ethyl-1-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 371426
• 分子式: C22H31N3
• 平均质量: 337.50164
• 单一同位素质量: 337.25179801
• SMILES: N(C1CN(CCCc2ccccc2)CCC1)(Cc1ccncc1)CC
• Canonical SMILES: CCN(C1CCCN(C1)CCCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C22H31N3/c1-2-25(18-21-12-14-23-15-13-21)22-11-7-17-24(19-22)16-6-10-20-8-4-3-5-9-20/h3-5,8-9,12-15,22H,2,6-7,10-11,16-19H2,1H3
• InChIKey: VRWKACBRHUGDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-(3-phenylpropyl)-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11154433
• LogD (pH = 7.4): 1.6515669
• Log P: 3.99569
• 摩尔折射率: 106.3913 cm^3
• 极化性: 41.604954 Å^3
• 极化表面积: 19.37 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: 4.37
• LOG S: -2.56
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7