N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 791895
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NC2CCN(CC(=O)NC3CC3)CC2)ccc1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)NC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C20H25N5O2/c26-18(23-16-4-5-16)13-25-10-6-17(7-11-25)24-20(27)15-3-1-2-14(12-15)19-21-8-9-22-19/h1-3,8-9,12,16-17H,4-7,10-11,13H2,(H,21,22)(H,23,26)(H,24,27)
• InChIKey: PITFNUKEHGSRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(1H-imidazol-2-yl)benzamide
• 别名: N-{1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl}-3-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.621012
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9821632
• LogD (pH = 7.4): 0.11679708
• Log P: 0.34094983
• 摩尔折射率: 113.5553 cm^3
• 极化性: 39.93324 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 0.66
• LOG S: -2.44
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6