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

• ChemBase编号: 839352
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3ccc(C#CCCO)cc3)CCC2)CC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C27H35N3O2/c1-32-27-10-3-2-9-26(27)30-18-16-29(17-19-30)25-8-6-15-28(22-25)21-24-13-11-23(12-14-24)7-4-5-20-31/h2-3,9-14,25,31H,5-6,8,15-22H2,1H3
• InChIKey: YAKDAHJNUUCLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-[4-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol
• 别名: 4-[4-({3-[4-(2-methoxyphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65803
• LogD (pH = 7.4): 2.3317482
• Log P: 3.9745755
• 摩尔折射率: 130.0456 cm^3
• 极化性: 50.49006 Å^3
• 极化表面积: 39.18 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.32
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7