2-{N-methyl-1-[1-(propan-2-yl)piperidin-4-yl]formamido}-2-(pyridin-3-yl)acetic acid

• ChemBase编号: 634366
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)(C(C(=O)O)c1cnccc1)C
• Canonical SMILES: OC(=O)C(N(C(=O)C1CCN(CC1)C(C)C)C)c1cccnc1
• InChI: InChI=1S/C17H25N3O3/c1-12(2)20-9-6-13(7-10-20)16(21)19(3)15(17(22)23)14-5-4-8-18-11-14/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3,(H,22,23)
• InChIKey: DPXQGXARQNHQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{N-methyl-1-[1-(propan-2-yl)piperidin-4-yl]formamido}-2-(pyridin-3-yl)acetic acid
• IUPAC传统名: [1-(1-isopropylpiperidin-4-yl)-N-methylformamido](pyridin-3-yl)acetic acid
• 别名: [[(1-isopropyl-4-piperidinyl)carbonyl](methyl)amino](3-pyridinyl)acetic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.1256943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9288602
• LogD (pH = 7.4): -1.8616906
• Log P: -1.8606651
• 摩尔折射率: 87.4386 cm^3
• 极化性: 34.054276 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.07
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5