(3R,5S)-N-cyclopropyl-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 599294
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: [C@H]1(C(=O)NC2CC2)CN(C[C@H](C1)CN1CCOCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccc2c(c1)cccc2)NC1CC1
• InChI: InChI=1S/C25H33N3O2/c29-25(26-24-7-8-24)23-14-20(16-27-9-11-30-12-10-27)17-28(18-23)15-19-5-6-21-3-1-2-4-22(21)13-19/h1-6,13,20,23-24H,7-12,14-18H2,(H,26,29)/t20-,23-/m1/s1
• InChIKey: PLFXVWHQVHSICW-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-cyclopropyl-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-cyclopropyl-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-cyclopropyl-5-(4-morpholinylmethyl)-1-(2-naphthylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.801447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4661065
• LogD (pH = 7.4): 0.18279156
• Log P: 2.4755325
• 摩尔折射率: 120.3117 cm^3
• 极化性: 48.256187 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.84
• LOG S: -2.4
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6