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

• ChemBase编号: 506211
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCC(C)C)C[C@@H](C1)COc1cnc(cc1)C
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1nccn1C)C
• InChI: InChI=1S/C22H33N5O2/c1-16(2)10-25-22(28)19-9-18(15-29-20-6-5-17(3)24-11-20)12-27(13-19)14-21-23-7-8-26(21)4/h5-8,11,16,18-19H,9-10,12-15H2,1-4H3,(H,25,28)/t18-,19+/m0/s1
• InChIKey: YRRMCCHRAJNGFK-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.432316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61439717
• LogD (pH = 7.4): 0.95815647
• Log P: 1.2007701
• 摩尔折射率: 113.4662 cm^3
• 极化性: 44.145756 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.47
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7