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

• ChemBase编号: 347338
• 分子式: C25H33N5
• 平均质量: 403.56302
• 单一同位素质量: 403.27359608
• SMILES: n1(c(CN(CC2CN(CCc3c(C)cccc3)CCC2)C)ccc1)c1ncccn1
• Canonical SMILES: CN(Cc1cccn1c1ncccn1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C25H33N5/c1-21-8-3-4-10-23(21)12-17-29-15-5-9-22(19-29)18-28(2)20-24-11-6-16-30(24)25-26-13-7-14-27-25/h3-4,6-8,10-11,13-14,16,22H,5,9,12,15,17-20H2,1-2H3
• InChIKey: HNWHZIKBMJEVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-methyl-1-{1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9336898
• LogD (pH = 7.4): 1.5879153
• Log P: 4.6069574
• 摩尔折射率: 135.42 cm^3
• 极化性: 47.91886 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.42
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8