(3R,5S)-1-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 371057
• 分子式: C24H40N4O3
• 平均质量: 432.5994
• 单一同位素质量: 432.31004116
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cnc(cc1)C)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](COc2ccc(nc2)C)C[C@H](C1)C(=O)NCCCN1CCOCC1)C
• InChI: InChI=1S/C24H40N4O3/c1-19(2)15-28-16-21(18-31-23-6-5-20(3)26-14-23)13-22(17-28)24(29)25-7-4-8-27-9-11-30-12-10-27/h5-6,14,19,21-22H,4,7-13,15-18H2,1-3H3,(H,25,29)/t21-,22+/m0/s1
• InChIKey: UMOZVKBIZQSHLC-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[3-(morpholin-4-yl)propyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-isobutyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[3-(4-morpholinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.664599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9258373
• LogD (pH = 7.4): -1.2883521
• Log P: 1.1580284
• 摩尔折射率: 123.6341 cm^3
• 极化性: 48.517185 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: 3.59
• LOG S: -2.64
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 9