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

• ChemBase编号: 523690
• 分子式: C26H44N4
• 平均质量: 412.65436
• 单一同位素质量: 412.35659743
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2ccncc2)CCCC2CCCC2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1ccncc1)CCCC1CCCC1
• InChI: InChI=1S/C26H44N4/c1-28-17-12-26(13-18-28)30-19-10-25(11-20-30)22-29(21-24-8-14-27-15-9-24)16-4-7-23-5-2-3-6-23/h8-9,14-15,23,25-26H,2-7,10-13,16-22H2,1H3
• InChIKey: YQGXFVAEUYMLMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.7827163
• LogD (pH = 7.4): -1.3941643
• Log P: 3.6920815
• 摩尔折射率: 128.587 cm^3
• 极化性: 50.552437 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -2.65
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 9