N-(2-{[(3R,5S)-5-(morpholine-4-carbonyl)piperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 853457
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCNC(=O)c2cnccc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H27N5O4/c25-17(14-2-1-3-20-11-14)22-4-5-23-18(26)15-10-16(13-21-12-15)19(27)24-6-8-28-9-7-24/h1-3,11,15-16,21H,4-10,12-13H2,(H,22,25)(H,23,26)/t15-,16+/m1/s1
• InChIKey: PMDCZWCGSPTSII-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3R,5S)-5-(morpholine-4-carbonyl)piperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[(3R,5S)-5-(morpholine-4-carbonyl)piperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• 别名: N-[2-({[(3R*,5S*)-5-(morpholin-4-ylcarbonyl)piperidin-3-yl]carbonyl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.812757
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.1283445
• LogD (pH = 7.4): -3.6472063
• Log P: -2.088201
• 摩尔折射率: 102.3234 cm^3
• 极化性: 39.457413 Å^3
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.42
• LOG S: -2.14
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 6