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

• ChemBase编号: 469722
• 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)c1ncccc1
• Canonical SMILES: CCN(Cc1cccn1c1ccccn1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C27H36N4O/c1-3-29(22-25-11-8-17-31(25)27-13-4-5-15-28-27)20-24-10-7-16-30(21-24)18-14-23-9-6-12-26(19-23)32-2/h4-6,8-9,11-13,15,17,19,24H,3,7,10,14,16,18,20-22H2,1-2H3
• InChIKey: QMBPNUFXIBNIBI-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-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl){[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-{[1-(2-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): -0.6454737
• LogD (pH = 7.4): 2.0402339
• Log P: 4.914182
• 摩尔折射率: 143.1369 cm^3
• 极化性: 51.398643 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: -3.53
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8