N-[(1R,3S)-3-(4-ethoxypiperidine-1-carbonyl)cyclopentyl]-4-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 472699
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(nc(c[nH]1)C)C(=O)N[C@H]1C[C@@H](C(=O)N2CCC(CC2)OCC)CC1
• Canonical SMILES: CCOC1CCN(CC1)C(=O)[C@H]1CC[C@H](C1)NC(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C18H28N4O3/c1-3-25-15-6-8-22(9-7-15)18(24)13-4-5-14(10-13)21-17(23)16-19-11-12(2)20-16/h11,13-15H,3-10H2,1-2H3,(H,19,20)(H,21,23)/t13-,14+/m0/s1
• InChIKey: UDNKBYNBOBNACK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-(4-ethoxypiperidine-1-carbonyl)cyclopentyl]-4-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-(4-ethoxypiperidine-1-carbonyl)cyclopentyl]-4-methyl-1H-imidazole-2-carboxamide
• 别名: N-{(1R*,3S*)-3-[(4-ethoxy-1-piperidinyl)carbonyl]cyclopentyl}-4-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.279222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.028035281
• LogD (pH = 7.4): -0.026222445
• Log P: -0.026142841
• 摩尔折射率: 94.5494 cm^3
• 极化性: 36.18186 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.37
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5