ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 571233
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: n1(c(CN(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)ccc1)c1cnccc1
• Canonical SMILES: CCN(Cc1cccn1c1cccnc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C27H36N4O/c1-3-29(22-26-11-7-16-31(26)25-10-5-14-28-19-25)20-24-9-6-15-30(21-24)17-13-23-8-4-12-27(18-23)32-2/h4-5,7-8,10-12,14,16,18-19,24H,3,6,9,13,15,17,20-22H2,1-2H3
• InChIKey: IOCOPZOLONQLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl){[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• 别名: N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4431525
• LogD (pH = 7.4): 1.4175364
• Log P: 4.3197246
• 摩尔折射率: 142.8234 cm^3
• 极化性: 52.09519 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -2.86
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8