1-(3-chlorophenyl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}piperidin-4-amine

• ChemBase编号: 560221
• 分子式: C25H41ClN4
• 平均质量: 433.07284
• 单一同位素质量: 432.30197501
• SMILES: N1(c2cc(Cl)ccc2)CCC(N(CC2CCN(C3CCN(CC3)C)CC2)CC)CC1
• Canonical SMILES: CCN(C1CCN(CC1)c1cccc(c1)Cl)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H41ClN4/c1-3-28(23-11-17-30(18-12-23)25-6-4-5-22(26)19-25)20-21-7-15-29(16-8-21)24-9-13-27(2)14-10-24/h4-6,19,21,23-24H,3,7-18,20H2,1-2H3
• InChIKey: VUSFQPLDHLAVPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(3-chlorophenyl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}piperidin-4-amine
• 别名: 1-(3-chlorophenyl)-N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.034574
• LogD (pH = 7.4): -2.5679388
• Log P: 3.5831614
• 摩尔折射率: 131.2113 cm^3
• 极化性: 50.73323 Å^3
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.11
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 5