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

• ChemBase编号: 482712
• 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)NCCNc2ncccc2C)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCNc1ncccc1C
• InChI: InChI=1S/C19H29N5O2/c1-14-5-4-6-21-17(14)22-7-8-23-18(25)15-11-16(13-20-12-15)19(26)24-9-2-3-10-24/h4-6,15-16,20H,2-3,7-13H2,1H3,(H,21,22)(H,23,25)/t15-,16+/m1/s1
• InChIKey: WRGATIWKBNYJRI-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.655767
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.245454
• LogD (pH = 7.4): -1.6869754
• Log P: 0.042437535
• 摩尔折射率: 102.3633 cm^3
• 极化性: 38.771847 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: 0.3
• LOG S: -3.39
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6