4-(4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 335315
• 分子式: C26H33FN2O
• 平均质量: 408.5514232
• 单一同位素质量: 408.25769191
• SMILES: C(#CCCO)c1ccc(CN(CC2CCN(CCc3cc(F)ccc3)CC2)C)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C26H33FN2O/c1-28(20-24-10-8-22(9-11-24)5-2-3-18-30)21-25-13-16-29(17-14-25)15-12-23-6-4-7-26(27)19-23/h4,6-11,19,25,30H,3,12-18,20-21H2,1H3
• InChIKey: BTJKAVPEDMTIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{[({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9687165
• LogD (pH = 7.4): 0.8377415
• Log P: 4.553041
• 摩尔折射率: 121.6566 cm^3
• 极化性: 47.123592 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 10
• 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: -4.81
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 10