(3R,5R)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 534439
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCNc2c(cncc2)C)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCNc1ccncc1C
• InChI: InChI=1S/C19H29N5O2/c1-14-11-20-5-4-17(14)22-6-7-23-18(25)15-10-16(13-21-12-15)19(26)24-8-2-3-9-24/h4-5,11,15-16,21H,2-3,6-10,12-13H2,1H3,(H,20,22)(H,23,25)/t15-,16-/m1/s1
• InChIKey: LACWFGBZWNWWLO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.625139
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.5716457
• LogD (pH = 7.4): -3.0431674
• Log P: -0.55202
• 摩尔折射率: 102.0498 cm^3
• 极化性: 38.76768 Å^3
• 极化表面积: 86.36 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: 4
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.4
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6