2-[N-(1-methylpiperidin-4-yl)-1-[3-(1H-pyrazol-1-ylmethyl)phenyl]formamido]acetic acid

• ChemBase编号: 777404
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N(C1CCN(CC1)C)CC(=O)O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cccc(c1)Cn1cccn1)CC(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-21-10-6-17(7-11-21)23(14-18(24)25)19(26)16-5-2-4-15(12-16)13-22-9-3-8-20-22/h2-5,8-9,12,17H,6-7,10-11,13-14H2,1H3,(H,24,25)
• InChIKey: MQKSGMDGWHKJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(1-methylpiperidin-4-yl)-1-[3-(1H-pyrazol-1-ylmethyl)phenyl]formamido]acetic acid
• IUPAC传统名: [N-(1-methylpiperidin-4-yl)-1-[3-(pyrazol-1-ylmethyl)phenyl]formamido]acetic acid
• 别名: N-(1-methyl-4-piperidinyl)-N-[3-(1H-pyrazol-1-ylmethyl)benzoyl]glycine

理论计算性质

JChem

• Acid pKa: 3.488557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8040321
• LogD (pH = 7.4): -1.8302932
• Log P: -1.8024867
• 摩尔折射率: 109.9815 cm^3
• 极化性: 37.383133 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.31
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6