2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(propan-2-yl)piperazine

• ChemBase编号: 729708
• 分子式: C21H35N3
• 平均质量: 329.5227
• 单一同位素质量: 329.28309814
• SMILES: N1(C(CN(CC1)CCN1CCC(CC1)c1ccccc1)C)C(C)C
• Canonical SMILES: CC(N1CCN(CC1C)CCN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C21H35N3/c1-18(2)24-16-15-23(17-19(24)3)14-13-22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-8,18-19,21H,9-17H2,1-3H3
• InChIKey: VMGXSAFRVRDTRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(propan-2-yl)piperazine
• IUPAC传统名: 1-isopropyl-2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]piperazine
• 别名: 1-isopropyl-2-methyl-4-[2-(4-phenyl-1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7797859
• LogD (pH = 7.4): 0.24919862
• Log P: 3.5170808
• 摩尔折射率: 104.4291 cm^3
• 极化性: 41.071766 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -1.46
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4