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

• ChemBase编号: 326828
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: [C@@H]1(C(=O)NCCCn2cncc2)C[C@H](COc2cnc(cc2)C)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1ccc(nc1)C)NCCCn1cncc1
• InChI: InChI=1S/C19H27N5O2/c1-15-3-4-18(12-23-15)26-13-16-9-17(11-21-10-16)19(25)22-5-2-7-24-8-6-20-14-24/h3-4,6,8,12,14,16-17,21H,2,5,7,9-11,13H2,1H3,(H,22,25)/t16-,17+/m0/s1
• InChIKey: HRNPLYSUZXVGTC-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.300437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.265145
• LogD (pH = 7.4): -2.4039376
• Log P: -0.36253998
• 摩尔折射率: 99.4421 cm^3
• 极化性: 38.70773 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 0.82
• LOG S: -3.38
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 8