4-{[4-(carbamoylmethoxy)-3-chlorophenyl]methyl}-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 419079
• 分子式: C17H23ClN4O3
• 平均质量: 366.84252
• 单一同位素质量: 366.1458683
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C17H23ClN4O3/c18-13-7-11(1-4-15(13)25-10-16(19)23)8-22-6-5-20-14(9-22)17(24)21-12-2-3-12/h1,4,7,12,14,20H,2-3,5-6,8-10H2,(H2,19,23)(H,21,24)
• InChIKey: KDNGRGDHWDSJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(carbamoylmethoxy)-3-chlorophenyl]methyl}-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 4-{[4-(carbamoylmethoxy)-3-chlorophenyl]methyl}-N-cyclopropylpiperazine-2-carboxamide
• 别名: 4-[4-(2-amino-2-oxoethoxy)-3-chlorobenzyl]-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 94.2909 cm^3
• 极化性: 37.20667 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.085911
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2474747
• LogD (pH = 7.4): -0.5218391
• Log P: 0.06836592

Provided by Chembridge

• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: -0.19
• LOG S: -3.02