N-(2-{[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 598327
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCNC(=O)c2cnccc2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H27N5O3/c25-17(14-4-3-5-20-11-14)22-6-7-23-18(26)15-10-16(13-21-12-15)19(27)24-8-1-2-9-24/h3-5,11,15-16,21H,1-2,6-10,12-13H2,(H,22,25)(H,23,26)/t15-,16-/m1/s1
• InChIKey: UAWOZROHUXVXLN-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• 别名: N-[2-({[(3R*,5R*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.815389
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.504047
• LogD (pH = 7.4): -3.0229094
• Log P: -1.4639032
• 摩尔折射率: 100.7899 cm^3
• 极化性: 38.731686 Å^3
• 极化表面积: 103.43 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: 5
• 质子供体: 3
• Log P: -0.93
• LOG S: -2.44
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 6