5-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 718573
• 分子式: C22H33N5OS
• 平均质量: 415.59532
• 单一同位素质量: 415.2405817
• SMILES: c1(ncc(s1)CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)N(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C22H33N5OS/c1-24(2)22-23-15-19(29-22)17-25-10-6-7-18(16-25)26-11-13-27(14-12-26)20-8-4-5-9-21(20)28-3/h4-5,8-9,15,18H,6-7,10-14,16-17H2,1-3H3
• InChIKey: UCPAGMAKAFZZKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6487841
• LogD (pH = 7.4): 2.4354317
• Log P: 3.5629463
• 摩尔折射率: 121.7372 cm^3
• 极化性: 46.18008 Å^3
• 极化表面积: 35.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.93
• 极化表面积: 35.08 Å^2
• 可自由旋转的化学键: 4