4-[4-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 560770
• 分子式: C27H35N3O
• 平均质量: 417.5863
• 单一同位素质量: 417.27801276
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(Cc3ccc(C#CCCO)cc3)CCC2)CC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C27H35N3O/c1-23-7-2-3-10-27(23)30-18-16-29(17-19-30)26-9-6-15-28(22-26)21-25-13-11-24(12-14-25)8-4-5-20-31/h2-3,7,10-14,26,31H,5-6,9,15-22H2,1H3
• InChIKey: MJUQZRRGXRQGCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2449602
• LogD (pH = 7.4): 2.944057
• Log P: 4.645668
• 摩尔折射率: 128.6236 cm^3
• 极化性: 49.7615 Å^3
• 极化表面积: 29.95 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: 3.6
• LOG S: -4.65
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7