N-cyclopropyl-4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazine-2-carboxamide

• ChemBase编号: 703559
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H25N5O2/c1-26-16-6-4-15(5-7-16)24-11-9-21-18(24)13-23-10-8-20-17(12-23)19(25)22-14-2-3-14/h4-7,9,11,14,17,20H,2-3,8,10,12-13H2,1H3,(H,22,25)
• InChIKey: MMVLAXOAFRREMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-2-piperazinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -1.9397044
• LogD (pH = 7.4): 0.087896354
• Log P: 0.6296115
• 摩尔折射率: 108.8547 cm^3
• 极化性: 39.303455 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.156326
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 1.71
• LOG S: -3.25
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2