6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 700787
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(CC1)CO
• Canonical SMILES: OCC1CCN(C1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C19H24N4O2/c24-14-15-8-11-23(13-15)18-7-6-16(12-22-18)19(25)21-10-3-5-17-4-1-2-9-20-17/h1-2,4,6-7,9,12,15,24H,3,5,8,10-11,13-14H2,(H,21,25)
• InChIKey: DMRNOPWFGUSXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.553265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8856019
• LogD (pH = 7.4): 1.0201025
• Log P: 1.021986
• 摩尔折射率: 97.8487 cm^3
• 极化性: 36.72372 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.14
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7