N-cyclopropyl-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazine-2-carboxamide

• ChemBase编号: 644256
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(C(=O)NC2CC2)NCCN(Cc2c(cc3c(c2)CCC3)OC)C1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H27N3O2/c1-24-18-10-14-4-2-3-13(14)9-15(18)11-22-8-7-20-17(12-22)19(23)21-16-5-6-16/h9-10,16-17,20H,2-8,11-12H2,1H3,(H,21,23)
• InChIKey: RMEBGROHFKPUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.203152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.76056737
• LogD (pH = 7.4): 0.9961248
• Log P: 1.8009661
• 摩尔折射率: 94.4605 cm^3
• 极化性: 36.858967 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.1
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5