2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 415956
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(C(=O)O)cccn1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncccc1C(=O)O)NC1CC1
• InChI: InChI=1S/C20H28N4O3/c25-19(22-15-5-6-15)14-3-2-10-24(13-14)16-7-11-23(12-8-16)18-17(20(26)27)4-1-9-21-18/h1,4,9,14-16H,2-3,5-8,10-13H2,(H,22,25)(H,26,27)
• InChIKey: LZPCGWBIBKXBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 2-{3-[(cyclopropylamino)carbonyl]-1,4'-bipiperidin-1'-yl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.3525658
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.272643
• LogD (pH = 7.4): -1.5080931
• Log P: -1.4913365
• 摩尔折射率: 103.5085 cm^3
• 极化性: 39.25307 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.49
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5