(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol

• ChemBase编号: 854024
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: c1(ncc(s1)CN1CCC(CC1)(CO)CCOc1ccccc1)N1CCOCC1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C22H31N3O3S/c26-18-22(8-13-28-19-4-2-1-3-5-19)6-9-24(10-7-22)17-20-16-23-21(29-20)25-11-14-27-15-12-25/h1-5,16,26H,6-15,17-18H2
• InChIKey: NIRCJFYMXMQLSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• 别名: [1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16989055
• LogD (pH = 7.4): 1.9437052
• Log P: 2.778371
• 摩尔折射率: 116.2996 cm^3
• 极化性: 44.836704 Å^3
• 极化表面积: 58.06 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.67
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8