1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 715298
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: N1(C(=O)CCc2c(ncs2)C)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H29N3O3S/c1-14-17(25-13-19-14)2-3-18(23)21-10-15(8-16(11-21)12-22)9-20-4-6-24-7-5-20/h13,15-16,22H,2-12H2,1H3/t15-,16-/m1/s1
• InChIKey: GNZVJMUNWNTLKA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: [(3R*,5R*)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8768075
• LogD (pH = 7.4): -0.3445625
• Log P: -0.101111256
• 摩尔折射率: 98.8665 cm^3
• 极化性: 38.272728 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.57
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6