3-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol

• ChemBase编号: 793210
• 分子式: C22H29FN2O
• 平均质量: 356.4768632
• 单一同位素质量: 356.22639178
• SMILES: N1(CC(CN(Cc2cc(O)ccc2)C)CCC1)CCc1c(F)cccc1
• Canonical SMILES: CN(Cc1cccc(c1)O)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H29FN2O/c1-24(15-18-6-4-9-21(26)14-18)16-19-7-5-12-25(17-19)13-11-20-8-2-3-10-22(20)23/h2-4,6,8-10,14,19,26H,5,7,11-13,15-17H2,1H3
• InChIKey: LALRHJZHMCQVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• IUPAC传统名: 3-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• 别名: 3-{[({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.940293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8453217
• LogD (pH = 7.4): 1.9840655
• Log P: 3.4806535
• 摩尔折射率: 106.3359 cm^3
• 极化性: 40.84448 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -3.43
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7