(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 567509
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: [C@H]1(C(=O)NCc2cc(c(cc2)OC)OC)CN(C[C@H](C1)CN1CCOCC1)Cc1ccncc1
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2C[C@@H](CN(C2)Cc2ccncc2)CN2CCOCC2)ccc1OC
• InChI: InChI=1S/C26H36N4O4/c1-32-24-4-3-21(14-25(24)33-2)15-28-26(31)23-13-22(17-29-9-11-34-12-10-29)18-30(19-23)16-20-5-7-27-8-6-20/h3-8,14,22-23H,9-13,15-19H2,1-2H3,(H,28,31)/t22-,23-/m1/s1
• InChIKey: FHORFCYEKQHZNE-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(3,4-dimethoxybenzyl)-5-(4-morpholinylmethyl)-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.254905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5265787
• LogD (pH = 7.4): -0.48519146
• Log P: 1.2119493
• 摩尔折射率: 132.0324 cm^3
• 极化性: 51.492058 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.36
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 7