(3R,5S)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 610028
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)C
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C20H27N5O3/c1-13-23-17-3-2-14(8-18(17)24-13)10-22-19(26)15-9-16(12-21-11-15)20(27)25-4-6-28-7-5-25/h2-3,8,15-16,21H,4-7,9-12H2,1H3,(H,22,26)(H,23,24)/t15-,16+/m1/s1
• InChIKey: ZJLYGGYNHAAPJL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.610196
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.4265027
• LogD (pH = 7.4): -2.204275
• Log P: -0.61276984
• 摩尔折射率: 104.38 cm^3
• 极化性: 41.681816 Å^3
• 极化表面积: 99.35 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: 5
• 质子供体: 3
• Log P: -0.36
• LOG S: -3.01
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4