N-ethyl-2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}acetamide

• ChemBase编号: 521087
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C19H29N3O2/c1-3-20-19(23)14-22-9-7-21(8-10-22)13-17-11-15-5-4-6-16(15)12-18(17)24-2/h11-12H,3-10,13-14H2,1-2H3,(H,20,23)
• InChIKey: UTUDRWVKLCSMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.436294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14852452
• LogD (pH = 7.4): 1.6457074
• Log P: 1.8633012
• 摩尔折射率: 97.5473 cm^3
• 极化性: 37.588577 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.21
• LOG S: -3.5
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6