N-methyl-1-(2-phenylethyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine

• ChemBase编号: 680529
• 分子式: C25H36N4
• 平均质量: 392.58014
• 单一同位素质量: 392.29399717
• SMILES: N(C1CN(CCc2ccccc2)CCC1)(C1CCN(Cc2cnccc2)CC1)C
• Canonical SMILES: CN(C1CCCN(C1)CCc1ccccc1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H36N4/c1-27(24-12-17-29(18-13-24)20-23-9-5-14-26-19-23)25-10-6-15-28(21-25)16-11-22-7-3-2-4-8-22/h2-5,7-9,14,19,24-25H,6,10-13,15-18,20-21H2,1H3
• InChIKey: FOBCRSGZVSKFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-phenylethyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine
• IUPAC传统名: N-methyl-1-(2-phenylethyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine
• 别名: N-methyl-1-(2-phenylethyl)-N-[1-(3-pyridinylmethyl)-4-piperidinyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.559081
• LogD (pH = 7.4): -0.032621134
• Log P: 3.2211196
• 摩尔折射率: 122.4928 cm^3
• 极化性: 47.921608 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -1.66
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7