1-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-2-phenoxyethan-1-one

• ChemBase编号: 374196
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)COc2ccccc2)C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C19H28N2O3/c22-18-14-21(19(23)15-24-16-8-4-3-5-9-16)13-10-17(18)20-11-6-1-2-7-12-20/h3-5,8-9,17-18,22H,1-2,6-7,10-15H2/t17-,18-/m1/s1
• InChIKey: SHJDCAZMDLYRDO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-2-phenoxyethanone
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-(phenoxyacetyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.20323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8485867
• LogD (pH = 7.4): -0.6662585
• Log P: 1.5654136
• 摩尔折射率: 93.5126 cm^3
• 极化性: 36.842167 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: 2.26
• LOG S: -3.55
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4