N-ethyl-1-(2-phenylethyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 319123
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: N1(CC(N(Cc2ccncc2)CC)CCC1)CCc1ccccc1
• Canonical SMILES: CCN(C1CCCN(C1)CCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C21H29N3/c1-2-24(17-20-10-13-22-14-11-20)21-9-6-15-23(18-21)16-12-19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,21H,2,6,9,12,15-18H2,1H3
• InChIKey: GVHXIMDYAAVWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(2-phenylethyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-(2-phenylethyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-(2-phenylethyl)-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.99
• LOG S: -2.09
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): -0.26046264
• LogD (pH = 7.4): 1.3490055
• Log P: 3.5511215
• 摩尔折射率: 101.7903 cm^3
• 极化性: 39.75732 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0