(3R,5R)-N-methyl-5-(morpholine-4-carbonyl)-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 368618
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)N(Cc2nc3c(nc2)cccc3)C)CNC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cnc2c(n1)cccc2)C)[C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H27N5O3/c1-25(14-17-13-23-18-4-2-3-5-19(18)24-17)20(27)15-10-16(12-22-11-15)21(28)26-6-8-29-9-7-26/h2-5,13,15-16,22H,6-12,14H2,1H3/t15-,16-/m1/s1
• InChIKey: ANTWXQDAWLTXBH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-methyl-5-(morpholine-4-carbonyl)-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-methyl-5-(morpholine-4-carbonyl)-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-methyl-5-(morpholin-4-ylcarbonyl)-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4260488
• LogD (pH = 7.4): -1.9497159
• Log P: -0.39111224
• 摩尔折射率: 106.7957 cm^3
• 极化性: 43.17193 Å^3
• 极化表面积: 87.66 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: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -3.11
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4