[(2,2-dimethyloxan-4-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 524308
• 分子式: C26H44N4O
• 平均质量: 428.65376
• 单一同位素质量: 428.35151205
• SMILES: N1(C2CCN(CC2)C)CCC(CN(CC2CC(OCC2)(C)C)Cc2ccncc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1ccncc1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H44N4O/c1-26(2)18-24(10-17-31-26)21-29(19-22-4-11-27-12-5-22)20-23-6-15-30(16-7-23)25-8-13-28(3)14-9-25/h4-5,11-12,23-25H,6-10,13-21H2,1-3H3
• InChIKey: XMSBQVQYFNNYKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.272906
• LogD (pH = 7.4): -3.411071
• Log P: 2.3301218
• 摩尔折射率: 130.5145 cm^3
• 极化性: 51.21434 Å^3
• 极化表面积: 31.84 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: 2.41
• LOG S: -1.65
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7