(3R,5S)-N-[2-(benzyloxy)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 632668
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCOCc2ccccc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCOCc1ccccc1
• InChI: InChI=1S/C20H29N3O4/c24-19(22-6-9-27-15-16-4-2-1-3-5-16)17-12-18(14-21-13-17)20(25)23-7-10-26-11-8-23/h1-5,17-18,21H,6-15H2,(H,22,24)/t17-,18+/m1/s1
• InChIKey: WKTPCEDZSAWVRD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(benzyloxy)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(benzyloxy)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[2-(benzyloxy)ethyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.6196575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1041105
• LogD (pH = 7.4): -1.628009
• Log P: -0.06906827
• 摩尔折射率: 102.0723 cm^3
• 极化性: 39.99449 Å^3
• 极化表面积: 79.9 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: 0.52
• LOG S: -2.38
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7