2-{3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenoxy}acetamide

• ChemBase编号: 691762
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C18H27N3O4/c1-20(2)8-13-6-14(11-22)10-21(9-13)18(24)15-4-3-5-16(7-15)25-12-17(19)23/h3-5,7,13-14,22H,6,8-12H2,1-2H3,(H2,19,23)/t13-,14+/m1/s1
• InChIKey: QGGJUDZHGOGPOY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenoxy}acetamide
• 别名: 2-(3-{[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1-piperidinyl]carbonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.941563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1006885
• LogD (pH = 7.4): -2.8124614
• Log P: -0.71657777
• 摩尔折射率: 95.7716 cm^3
• 极化性: 36.74637 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.19
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 7