1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 830437
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)CCN2CCOCC2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCN1CCOCC1
• InChI: InChI=1S/C22H28N2O3/c25-21-16-24(22(26)8-9-23-11-13-27-14-12-23)10-7-20(21)19-6-5-17-3-1-2-4-18(17)15-19/h1-6,15,20-21,25H,7-14,16H2/t20-,21+/m0/s1
• InChIKey: OCZHTOAYXZNALE-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one
• 别名: (3S*,4S*)-1-(3-morpholin-4-ylpropanoyl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.049035825
• LogD (pH = 7.4): 1.4021567
• Log P: 1.5907906
• 摩尔折射率: 105.9825 cm^3
• 极化性: 42.527588 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.14
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4