N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 480846
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: s1c(C(=O)NCC2(CC2)CN2CCN(CC2)C)ccc1C1OCCC1
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2ccc(s2)C2CCCO2)CC1
• InChI: InChI=1S/C19H29N3O2S/c1-21-8-10-22(11-9-21)14-19(6-7-19)13-20-18(23)17-5-4-16(25-17)15-3-2-12-24-15/h4-5,15H,2-3,6-14H2,1H3,(H,20,23)
• InChIKey: NKCPUJSSXZHOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-({1-[(4-methyl-1-piperazinyl)methyl]cyclopropyl}methyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.881111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8664052
• LogD (pH = 7.4): 0.9050238
• Log P: 1.8678973
• 摩尔折射率: 101.3771 cm^3
• 极化性: 39.177578 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: 0.5
• LOG S: -2.28
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6