2-(4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 602398
• 分子式: C22H39N5O2S
• 平均质量: 437.64236
• 单一同位素质量: 437.28244651
• SMILES: c1(ncc(s1)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO)N1CCOCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C22H39N5O2S/c1-18(2)25-6-3-19(4-7-25)27-9-8-24(16-20(27)5-12-28)17-21-15-23-22(30-21)26-10-13-29-14-11-26/h15,18-20,28H,3-14,16-17H2,1-2H3
• InChIKey: KJBNKBGVOTYFML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(1-isopropyl-4-piperidinyl)-4-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9879134
• LogD (pH = 7.4): -1.0865741
• Log P: 1.3566017
• 摩尔折射率: 124.0661 cm^3
• 极化性: 47.93597 Å^3
• 极化表面积: 55.31 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -0.99
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 6