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

• ChemBase编号: 772437
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N(C(=O)c1ccc(CN2CCCCC2)cc1)(C(C(=O)O)c1cnccc1)C
• Canonical SMILES: OC(=O)C(N(C(=O)c1ccc(cc1)CN1CCCCC1)C)c1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-23(19(21(26)27)18-6-5-11-22-14-18)20(25)17-9-7-16(8-10-17)15-24-12-3-2-4-13-24/h5-11,14,19H,2-4,12-13,15H2,1H3,(H,26,27)
• InChIKey: ZEVRWTXLGIPZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{N-methyl-1-[4-(piperidin-1-ylmethyl)phenyl]formamido}-2-(pyridin-3-yl)acetic acid
• IUPAC传统名: {N-methyl-1-[4-(piperidin-1-ylmethyl)phenyl]formamido}(pyridin-3-yl)acetic acid
• 别名: {methyl[4-(1-piperidinylmethyl)benzoyl]amino}(3-pyridinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.9136977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5416069
• LogD (pH = 7.4): -0.4810566
• Log P: -0.47644243
• 摩尔折射率: 103.9001 cm^3
• 极化性: 39.73036 Å^3
• 极化表面积: 73.74 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: 1.11
• LOG S: -1.53
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6