1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 844053
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2c3c(ccc2)cccc3)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H39N3O3/c32-25-10-14-31(15-11-25)28(33)9-8-24-21-29(13-12-27(24)30-16-18-34-19-17-30)20-23-6-3-5-22-4-1-2-7-26(22)23/h1-7,24-25,27,32H,8-21H2/t24-,27+/m0/s1
• InChIKey: KVWYTWHATFYQCA-RPLLCQBOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 1-{3-[(3S*,4R*)-4-(4-morpholinyl)-1-(1-naphthylmethyl)-3-piperidinyl]propanoyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.17759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3634663
• LogD (pH = 7.4): -0.58279485
• Log P: 1.7191132
• 摩尔折射率: 136.2002 cm^3
• 极化性: 54.385098 Å^3
• 极化表面积: 56.25 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: 0.83
• LOG S: -1.76
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6