3-[(3R,4S)-4-(dimethylamino)-1-[4-(hydroxymethyl)benzoyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 618674
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)c2ccc(cc2)CO)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(cc1)CO
• InChI: InChI=1S/C18H28N2O3/c1-19(2)17-9-10-20(12-16(17)4-3-11-21)18(23)15-7-5-14(13-22)6-8-15/h5-8,16-17,21-22H,3-4,9-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: QBFDQWDHRKQHOK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(hydroxymethyl)benzoyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(hydroxymethyl)benzoyl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[4-(hydroxymethyl)benzoyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.885969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9910266
• LogD (pH = 7.4): -2.0288851
• Log P: 0.46247688
• 摩尔折射率: 92.7439 cm^3
• 极化性: 35.447575 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.11
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6