1-(3-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenyl)ethan-1-one

• ChemBase编号: 450873
• 分子式: C24H31FN2O
• 平均质量: 382.5141432
• 单一同位素质量: 382.24204184
• SMILES: N1(CC(CN(Cc2cc(C(=O)C)ccc2)C)CCC1)CCc1ccc(F)cc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)C)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C24H31FN2O/c1-19(28)23-7-3-5-21(15-23)16-26(2)17-22-6-4-13-27(18-22)14-12-20-8-10-24(25)11-9-20/h3,5,7-11,15,22H,4,6,12-14,16-18H2,1-2H3
• InChIKey: GWJJAIDELOLDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenyl)ethanone
• 别名: 1-(3-{[({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060528
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43599027
• LogD (pH = 7.4): 2.3385925
• Log P: 4.15709
• 摩尔折射率: 114.7578 cm^3
• 极化性: 43.975826 Å^3
• 极化表面积: 23.55 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: 4.16
• LOG S: -3.57
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8