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

• ChemBase编号: 352123
• 分子式: C22H30FN3
• 平均质量: 355.4921032
• 单一同位素质量: 355.2423762
• SMILES: N1(CC(CN(Cc2ncccc2)CC)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: CCN(Cc1ccccn1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H30FN3/c1-2-25(18-22-10-3-4-12-24-22)16-20-8-6-13-26(17-20)14-11-19-7-5-9-21(23)15-19/h3-5,7,9-10,12,15,20H,2,6,8,11,13-14,16-18H2,1H3
• InChIKey: TZWNFXUMJQKSDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)(pyridin-2-ylmethyl)amine
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8131752
• LogD (pH = 7.4): 1.8922774
• Log P: 3.8200498
• 摩尔折射率: 106.4245 cm^3
• 极化性: 41.18823 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.28
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7