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

• ChemBase编号: 661517
• 分子式: C19H25N7O3
• 平均质量: 399.4469
• 单一同位素质量: 399.2018877
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)[C@@H]2C[C@@H](C(=O)N3CCOCC3)CNC2)ccc1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H25N7O3/c27-18(21-10-13-2-1-3-14(8-13)17-22-24-25-23-17)15-9-16(12-20-11-15)19(28)26-4-6-29-7-5-26/h1-3,8,15-16,20H,4-7,9-12H2,(H,21,27)(H,22,23,24,25)/t15-,16-/m1/s1
• InChIKey: DYCOVBQVAIZFCX-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2918124
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.5199258
• LogD (pH = 7.4): -2.4905908
• Log P: -2.4937594
• 摩尔折射率: 118.391 cm^3
• 极化性: 40.98299 Å^3
• 极化表面积: 125.13 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: 7
• 质子供体: 3
• Log P: -0.3
• LOG S: -3.17
• 极化表面积: 125.13 Å^2
• 可自由旋转的化学键: 5