1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 637306
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CCc2ncccc2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C19H29N3O3/c23-15-17-11-16(12-21-7-9-25-10-8-21)13-22(14-17)19(24)5-4-18-3-1-2-6-20-18/h1-3,6,16-17,23H,4-5,7-15H2/t16-,17-/m1/s1
• InChIKey: CJZYIXOUGFSIRA-IAGOWNOFSA-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-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: {(3R*,5R*)-5-(4-morpholinylmethyl)-1-[3-(2-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): -2.1889925
• LogD (pH = 7.4): -0.61153233
• Log P: -0.3674701
• 摩尔折射率: 96.5478 cm^3
• 极化性: 37.805843 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