(3R,5R)-N-benzyl-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 855202
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)NCc2ccccc2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H29N3O3/c23-15-18-10-17(12-21-6-8-25-9-7-21)13-22(14-18)19(24)20-11-16-4-2-1-3-5-16/h1-5,17-18,23H,6-15H2,(H,20,24)/t17-,18-/m1/s1
• InChIKey: PKSCEXJNHVERCT-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-benzyl-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: (3R,5R)-N-benzyl-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: (3R*,5R*)-N-benzyl-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.05653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4397495
• LogD (pH = 7.4): 0.07887095
• Log P: 0.31198153
• 摩尔折射率: 97.9916 cm^3
• 极化性: 37.994923 Å^3
• 极化表面积: 65.04 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: 0.21
• LOG S: -3.22
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5