(3S,5R)-N5-(4-fluorophenyl)-N3,N3-dimethyl-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 860916
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: [C@H]1(C(=O)N(C)C)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)Cc1ccncc1
• Canonical SMILES: O=C([C@H]1CN(Cc2ccncc2)C[C@H](C1)C(=O)N(C)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4O2/c1-25(2)21(28)17-11-16(20(27)24-19-5-3-18(22)4-6-19)13-26(14-17)12-15-7-9-23-10-8-15/h3-10,16-17H,11-14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1
• InChIKey: HWUXIHGXTDPGRH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N5-(4-fluorophenyl)-N3,N3-dimethyl-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N5-(4-fluorophenyl)-N3,N3-dimethyl-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N'-(4-fluorophenyl)-N,N-dimethyl-1-(4-pyridinylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.221929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5276114
• LogD (pH = 7.4): 0.1710746
• Log P: 1.5220536
• 摩尔折射率: 106.8669 cm^3
• 极化性: 40.308273 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.99
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5