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

• ChemBase编号: 323888
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: [C@H]1(C(=O)NC2CC2)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)NC1CC1)Nc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN4O2/c23-18-1-3-19(4-2-18)25-21(28)16-11-17(22(29)26-20-5-6-20)14-27(13-16)12-15-7-9-24-10-8-15/h1-4,7-10,16-17,20H,5-6,11-14H2,(H,25,28)(H,26,29)/t16-,17+/m1/s1
• InChIKey: DRBUPNNKODRBMN-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1767536
• LogD (pH = 7.4): 0.5619592
• Log P: 1.763942
• 摩尔折射率: 109.1814 cm^3
• 极化性: 41.42355 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.59
• LOG S: -3.71
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6