1-(4-ethylpiperazin-1-yl)-3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 817646
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: N1(C(=O)CCC2CCN(Cc3c4c(cncc4)ccc3)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C24H34N4O/c1-2-26-14-16-28(17-15-26)24(29)7-6-20-9-12-27(13-10-20)19-22-5-3-4-21-18-25-11-8-23(21)22/h3-5,8,11,18,20H,2,6-7,9-10,12-17,19H2,1H3
• InChIKey: WKGDBVPIDAYWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]propan-1-one
• 别名: 5-({4-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}methyl)isoquinoline

理论计算性质

JChem

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.013211
• LogD (pH = 7.4): -0.14552134
• Log P: 2.2370648
• 摩尔折射率: 118.8663 cm^3
• 极化性: 47.41412 Å^3

Provided by Chembridge

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -1.46