2-{3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenoxy}acetamide

• ChemBase编号: 669114
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C20H29N3O4/c21-19(25)14-27-18-5-3-4-17(9-18)20(26)23-11-15(8-16(12-23)13-24)10-22-6-1-2-7-22/h3-5,9,15-16,24H,1-2,6-8,10-14H2,(H2,21,25)/t15-,16-/m1/s1
• InChIKey: ABVKXKABIGKUAM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenoxy}acetamide
• 别名: 2-(3-{[(3R*,5R*)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]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): -3.7010844
• LogD (pH = 7.4): -2.4321833
• Log P: -0.31078032
• 摩尔折射率: 103.3126 cm^3
• 极化性: 39.697502 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: -0.32
• LOG S: -3.34
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 7