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

• ChemBase编号: 501771
• 分子式: C27H35FN2O
• 平均质量: 422.5780032
• 单一同位素质量: 422.27334197
• SMILES: C(#CCCO)c1ccc(CN(CC2CN(CCc3cc(F)ccc3)CCC2)CC)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C27H35FN2O/c1-2-29(20-25-13-11-23(12-14-25)7-3-4-18-31)21-26-9-6-16-30(22-26)17-15-24-8-5-10-27(28)19-24/h5,8,10-14,19,26,31H,2,4,6,9,15-18,20-22H2,1H3
• InChIKey: ULVJKEJNMYXWNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{[ethyl({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}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): -0.3251909
• LogD (pH = 7.4): 2.1446395
• Log P: 4.951406
• 摩尔折射率: 126.3064 cm^3
• 极化性: 48.96822 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.13
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 10