(3S,5R)-5-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-(6-methylpyridin-3-yl)piperidine-3-carboxamide

• ChemBase编号: 624090
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)Nc2cnc(cc2)C)CNC1)N1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C19H26N4O2/c1-13-5-7-23(8-6-13)19(25)16-9-15(10-20-11-16)18(24)22-17-4-3-14(2)21-12-17/h3-5,12,15-16,20H,6-11H2,1-2H3,(H,22,24)/t15-,16+/m0/s1
• InChIKey: RKIWSDSWAPVOEM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-(6-methylpyridin-3-yl)piperidine-3-carboxamide
• IUPAC传统名: (3S,5R)-5-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-(6-methylpyridin-3-yl)piperidine-3-carboxamide
• 别名: (3S*,5R*)-5-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-(6-methylpyridin-3-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.82407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8583703
• LogD (pH = 7.4): -1.2691765
• Log P: 0.29091397
• 摩尔折射率: 98.7213 cm^3
• 极化性: 37.3705 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.13
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3