N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 740630
• 分子式: C28H42N4
• 平均质量: 434.65988
• 单一同位素质量: 434.34094736
• SMILES: N1(Cc2cnccc2)CCC(N(CC2CCN(CCc3c(C)cccc3)CC2)CC)CC1
• Canonical SMILES: CCN(C1CCN(CC1)Cc1cccnc1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C28H42N4/c1-3-32(28-13-19-31(20-14-28)22-26-8-6-15-29-21-26)23-25-10-16-30(17-11-25)18-12-27-9-5-4-7-24(27)2/h4-9,15,21,25,28H,3,10-14,16-20,22-23H2,1-2H3
• InChIKey: IVNFNETXEGNDLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.823294
• LogD (pH = 7.4): -1.398464
• Log P: 4.094547
• 摩尔折射率: 137.3214 cm^3
• 极化性: 53.38086 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -2.61
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8