N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethylpiperidin-4-amine

• ChemBase编号: 414867
• 分子式: C21H34FN3
• 平均质量: 347.5131632
• 单一同位素质量: 347.27367632
• SMILES: N1(CC(CN(C2CCN(CC2)C)C)CCC1)CCc1ccc(F)cc1
• Canonical SMILES: CN1CCC(CC1)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C21H34FN3/c1-23-13-10-21(11-14-23)24(2)16-19-4-3-12-25(17-19)15-9-18-5-7-20(22)8-6-18/h5-8,19,21H,3-4,9-17H2,1-2H3
• InChIKey: GXOKOLKJYROUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethylpiperidin-4-amine
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethylpiperidin-4-amine
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,1-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.4817195
• LogD (pH = 7.4): -1.1733398
• Log P: 2.9017754
• 摩尔折射率: 105.1935 cm^3
• 极化性: 40.65707 Å^3
• 极化表面积: 9.72 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: 2.82
• LOG S: -1.67
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6