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

• ChemBase编号: 521849
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CCc2ccncc2)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H29N3O3/c23-15-18-11-17(12-21-7-9-25-10-8-21)13-22(14-18)19(24)2-1-16-3-5-20-6-4-16/h3-6,17-18,23H,1-2,7-15H2/t17-,18+/m1/s1
• InChIKey: XJKBKZKISCXHDU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: {(3S*,5R*)-5-(4-morpholinylmethyl)-1-[3-(4-pyridinyl)propanoyl]-3-piperidinyl}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): -2.1333146
• LogD (pH = 7.4): -0.48657405
• Log P: -0.24138606
• 摩尔折射率: 96.9716 cm^3
• 极化性: 37.805218 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: -0.58
• LOG S: -1.25
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6