(3S,5R)-N3-(4-methylphenyl)-N5-(oxan-4-yl)piperidine-3,5-dicarboxamide

• ChemBase编号: 667932
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NC2CCOCC2)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)NC1CCOCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O3/c1-13-2-4-16(5-3-13)21-18(23)14-10-15(12-20-11-14)19(24)22-17-6-8-25-9-7-17/h2-5,14-15,17,20H,6-12H2,1H3,(H,21,23)(H,22,24)/t14-,15+/m0/s1
• InChIKey: GITHCMWQZASXMX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(4-methylphenyl)-N5-(oxan-4-yl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(4-methylphenyl)-N5-(oxan-4-yl)piperidine-3,5-dicarboxamide
• 别名: (3S*,5R*)-N-(4-methylphenyl)-N'-(tetrahydro-2H-pyran-4-yl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.296708
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.294538
• LogD (pH = 7.4): -0.81833076
• Log P: 0.74043447
• 摩尔折射率: 97.5201 cm^3
• 极化性: 37.364475 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 0.52
• LOG S: -2.16
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4