(3R,5R)-5-(morpholine-4-carbonyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 540500
• 分子式: C19H25N7O3
• 平均质量: 399.4469
• 单一同位素质量: 399.2018877
• SMILES: n1(c(nnn1)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)c1ccccc1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H25N7O3/c27-18(21-13-17-22-23-24-26(17)16-4-2-1-3-5-16)14-10-15(12-20-11-14)19(28)25-6-8-29-9-7-25/h1-5,14-15,20H,6-13H2,(H,21,27)/t14-,15-/m1/s1
• InChIKey: ROWPEZNWBYQONU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-5-(morpholine-4-carbonyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-5-(morpholine-4-carbonyl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: (3R*,5R*)-5-(morpholin-4-ylcarbonyl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.17965
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9465394
• LogD (pH = 7.4): -2.4704318
• Log P: -0.91150194
• 摩尔折射率: 107.2907 cm^3
• 极化性: 40.98076 Å^3
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.18
• LOG S: -3.27
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5