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

• ChemBase编号: 622425
• 分子式: C27H40N4
• 平均质量: 420.6333
• 单一同位素质量: 420.3252973
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2ccncc2)CCCc2ccccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C27H40N4/c1-29-18-13-27(14-19-29)31-20-11-26(12-21-31)23-30(22-25-9-15-28-16-10-25)17-5-8-24-6-3-2-4-7-24/h2-4,6-7,9-10,15-16,26-27H,5,8,11-14,17-23H2,1H3
• InChIKey: RCHSFXFDMIYIRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.813939
• LogD (pH = 7.4): -1.4536475
• Log P: 3.6688862
• 摩尔折射率: 132.1326 cm^3
• 极化性: 51.61543 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: 3.6
• LOG S: -2.03
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 9