N-(4-{[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 833183
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C[C@H]([C@H](CN(C)C)CC1)O)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C17H27N3O2/c1-13(21)18-16-6-4-14(5-7-16)10-20-9-8-15(11-19(2)3)17(22)12-20/h4-7,15,17,22H,8-12H2,1-3H3,(H,18,21)/t15-,17+/m0/s1
• InChIKey: LBJOMLOWYHLCFV-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-[4-({(3S*,4S*)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.135573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.6479254
• LogD (pH = 7.4): -2.5446267
• Log P: 0.60641295
• 摩尔折射率: 90.9955 cm^3
• 极化性: 34.721542 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.85
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5