1-(4-ethylpiperazin-1-yl)-3-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 428678
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: C(=O)(C1CN(CCC1)C)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)C1CCCN(C1)C
• InChI: InChI=1S/C21H38N4O2/c1-3-23-13-15-24(16-14-23)20(26)7-6-18-8-11-25(12-9-18)21(27)19-5-4-10-22(2)17-19/h18-19H,3-17H2,1-2H3
• InChIKey: HCKNVMPLCOVZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 1-ethyl-4-(3-{1-[(1-methyl-3-piperidinyl)carbonyl]-4-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.4472256
• LogD (pH = 7.4): -1.3227983
• Log P: 0.61021495
• 摩尔折射率: 109.8039 cm^3
• 极化性: 42.69072 Å^3
• 极化表面积: 47.1 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: 0
• Log P: 1.34
• LOG S: 0.002
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4