[(3-methyl-1H-indol-2-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 632645
• 分子式: C28H39N5
• 平均质量: 445.64276
• 单一同位素质量: 445.32054627
• SMILES: c1([nH]c2c(c1C)cccc2)CN(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1[nH]c2c(c1C)cccc2)Cc1ccncc1
• InChI: InChI=1S/C28H39N5/c1-22-26-5-3-4-6-27(26)30-28(22)21-32(19-23-7-13-29-14-8-23)20-24-9-17-33(18-10-24)25-11-15-31(2)16-12-25/h3-8,13-14,24-25,30H,9-12,15-21H2,1-2H3
• InChIKey: WOYHPPDWQRLVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1H-indol-2-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(3-methyl-1H-indol-2-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(1'-methyl-1,4'-bipiperidin-4-yl)-N-[(3-methyl-1H-indol-2-yl)methyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.766417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6298604
• LogD (pH = 7.4): -0.7878546
• Log P: 3.4678407
• 摩尔折射率: 138.7818 cm^3
• 极化性: 55.004623 Å^3
• 极化表面积: 38.4 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: 1
• Log P: 3.33
• LOG S: -3.02
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 7