(3R,5S)-1-benzyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 685469
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccccc1)NCCCN1CCOCC1
• InChI: InChI=1S/C27H38N4O3/c1-22-8-9-26(17-29-22)34-21-24-16-25(20-31(19-24)18-23-6-3-2-4-7-23)27(32)28-10-5-11-30-12-14-33-15-13-30/h2-4,6-9,17,24-25H,5,10-16,18-21H2,1H3,(H,28,32)/t24-,25+/m0/s1
• InChIKey: MRXAPZXFMSVRIJ-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[3-(4-morpholinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.596023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2118895
• LogD (pH = 7.4): -0.100696124
• Log P: 1.6381983
• 摩尔折射率: 134.5025 cm^3
• 极化性: 52.58564 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.44
• LOG S: -2.88
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 10