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

• ChemBase编号: 531619
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: N1(C(=O)NC2CCCCC2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C18H33N3O3/c22-14-16-10-15(11-20-6-8-24-9-7-20)12-21(13-16)18(23)19-17-4-2-1-3-5-17/h15-17,22H,1-14H2,(H,19,23)/t15-,16-/m1/s1
• InChIKey: SZAOLNKFHXXYIT-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.135997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3649545
• LogD (pH = 7.4): 0.15366833
• Log P: 0.38677895
• 摩尔折射率: 94.3932 cm^3
• 极化性: 36.893196 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 0.82
• LOG S: -2.38
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4