N-[(3R,4R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 678505
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)CN2CCN(CC2)CC)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H29N5O3/c1-2-22-9-11-23(12-10-22)14-18(26)24-8-6-15(17(25)13-24)21-19(27)16-5-3-4-7-20-16/h3-5,7,15,17,25H,2,6,8-14H2,1H3,(H,21,27)/t15-,17-/m1/s1
• InChIKey: NJKCSQTUGTVNGY-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(4-ethylpiperazin-1-yl)acetyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4879782
• LogD (pH = 7.4): -1.7392671
• Log P: -1.1254281
• 摩尔折射率: 102.5513 cm^3
• 极化性: 39.658855 Å^3
• 极化表面积: 89.01 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: 6
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.28
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5