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

• ChemBase编号: 583049
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCOCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)CN1CCOCC1)Cc1ccc2c(c1)cccc2)NCC1CCCO1
• InChI: InChI=1S/C27H37N3O3/c31-27(28-16-26-6-3-11-33-26)25-15-22(18-29-9-12-32-13-10-29)19-30(20-25)17-21-7-8-23-4-1-2-5-24(23)14-21/h1-2,4-5,7-8,14,22,25-26H,3,6,9-13,15-20H2,(H,28,31)/t22-,25-,26?/m1/s1
• InChIKey: XZWWSNRMLXYCKV-NQXVELOOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.786318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5149472
• LogD (pH = 7.4): 0.096971035
• Log P: 2.428557
• 摩尔折射率: 131.3552 cm^3
• 极化性: 52.61367 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -2.54
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7