{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 678967
• 分子式: C28H37N5
• 平均质量: 443.62688
• 单一同位素质量: 443.30489621
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2c3c(nccc3)ccc2)Cc2ccncc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1cccc2c1cccn2)Cc1ccncc1
• InChI: InChI=1S/C28H37N5/c1-31-16-11-26(12-17-31)33-18-9-24(10-19-33)21-32(20-23-7-14-29-15-8-23)22-25-4-2-6-28-27(25)5-3-13-30-28/h2-8,13-15,24,26H,9-12,16-22H2,1H3
• InChIKey: FDFOHUATJNGADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)(quinolin-5-ylmethyl)amine
• 别名: 1-(1'-methyl-1,4'-bipiperidin-4-yl)-N-(4-pyridinylmethyl)-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.290539
• LogD (pH = 7.4): -1.6860559
• Log P: 3.0933108
• 摩尔折射率: 136.6979 cm^3
• 极化性: 54.65608 Å^3
• 极化表面积: 35.5 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.09
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7