(3R,4R)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 546150
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c1(ncc(s1)CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)N(C)C
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1cnc(s1)N(C)C)CCc1ccccn1
• InChI: InChI=1S/C19H29N5OS/c1-22(2)19-21-12-16(26-19)13-24-11-8-17(18(25)14-24)23(3)10-7-15-6-4-5-9-20-15/h4-6,9,12,17-18,25H,7-8,10-11,13-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: ZUCBWPLIXTWBHF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223949
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2321732
• LogD (pH = 7.4): -0.15553035
• Log P: 1.6599654
• 摩尔折射率: 106.6762 cm^3
• 极化性: 41.05475 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.22
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6