ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)(3-methylbut-2-en-1-yl)amine

• ChemBase编号: 472135
• 分子式: C21H33FN2
• 平均质量: 332.4985232
• 单一同位素质量: 332.26277729
• SMILES: N1(CC(CN(CC=C(C)C)CC)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: CCN(CC1CCCN(C1)CCc1cccc(c1)F)CC=C(C)C
• InChI: InChI=1S/C21H33FN2/c1-4-23(13-10-18(2)3)16-20-8-6-12-24(17-20)14-11-19-7-5-9-21(22)15-19/h5,7,9-10,15,20H,4,6,8,11-14,16-17H2,1-3H3
• InChIKey: JHTMWRWEWLSFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)(3-methylbut-2-en-1-yl)amine
• IUPAC传统名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)(3-methylbut-2-en-1-yl)amine
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-3-methyl-2-buten-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6741297
• LogD (pH = 7.4): 1.8126274
• Log P: 4.5930233
• 摩尔折射率: 103.6092 cm^3
• 极化性: 39.631992 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.0
• LOG S: -3.71
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7