N-[(3R,4R)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 702288
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H25N5O3/c1-2-17-21-9-12-23(17)11-7-18(26)24-10-6-14(16(25)13-24)22-19(27)15-5-3-4-8-20-15/h3-5,8-9,12,14,16,25H,2,6-7,10-11,13H2,1H3,(H,22,27)/t14-,16-/m1/s1
• InChIKey: DJKCKMMKHCLJSH-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.374432
• LogD (pH = 7.4): -0.57740027
• Log P: -0.38045993
• 摩尔折射率: 99.441 cm^3
• 极化性: 38.160763 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.52
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6