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

• ChemBase编号: 422028
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: N1(C(=O)CCc2c(ncs2)C)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C16H27N3O2S/c1-12-15(22-11-17-12)4-5-16(21)19-8-13(7-18(2)3)6-14(9-19)10-20/h11,13-14,20H,4-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: WBVLWSPKPGZHPI-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.267057
• LogD (pH = 7.4): -1.9785069
• Log P: 0.117389195
• 摩尔折射率: 89.792 cm^3
• 极化性: 34.603386 Å^3
• 极化表面积: 56.67 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: 1
• Log P: -0.01
• LOG S: -2.88
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6