N-cyclopropyl-2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 853363
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(c1ccnc(c1)N1CC[C@](C(C1)(C)C)(C)O)NC1CC1
• InChI: InChI=1S/C17H25N3O2/c1-16(2)11-20(9-7-17(16,3)22)14-10-12(6-8-18-14)15(21)19-13-4-5-13/h6,8,10,13,22H,4-5,7,9,11H2,1-3H3,(H,19,21)/t17-/m0/s1
• InChIKey: KRNSXYHETSYDDH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.154649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5085126
• LogD (pH = 7.4): 1.5674573
• Log P: 1.5682671
• 摩尔折射率: 86.9513 cm^3
• 极化性: 32.82793 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.31
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3