(2S)-N,N-dimethyl-1-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 714052
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)C2(Oc3c(nccc3)C)CCNCC2)[C@H](C(=O)N(C)C)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C1(CCNCC1)Oc1cccnc1C)N(C)C
• InChI: InChI=1S/C19H28N4O3/c1-14-16(7-4-10-21-14)26-19(8-11-20-12-9-19)18(25)23-13-5-6-15(23)17(24)22(2)3/h4,7,10,15,20H,5-6,8-9,11-13H2,1-3H3/t15-/m0/s1
• InChIKey: OIBAHNQFLDOBBL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N,N-dimethyl-1-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N,N-dimethyl-1-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carbonyl}pyrrolidine-2-carboxamide
• 别名: (2S)-N,N-dimethyl-1-({4-[(2-methylpyridin-3-yl)oxy]piperidin-4-yl}carbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.078905
• LogD (pH = 7.4): -2.7276244
• Log P: -0.544283
• 摩尔折射率: 97.8387 cm^3
• 极化性: 38.3185 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.4
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4