1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-(oxolan-2-ylmethyl)-N-propylpiperidin-4-amine

• ChemBase编号: 707539
• 分子式: C26H42N4O2
• 平均质量: 442.63728
• 单一同位素质量: 442.3307766
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(N(CC3OCCC3)CCC)CC2)cc1
• Canonical SMILES: CCCN(C1CCN(CC1)c1ccc(cc1)C(=O)N1CCN(CC1)CC)CC1CCCO1
• InChI: InChI=1S/C26H42N4O2/c1-3-13-30(21-25-6-5-20-32-25)24-11-14-28(15-12-24)23-9-7-22(8-10-23)26(31)29-18-16-27(4-2)17-19-29/h7-10,24-25H,3-6,11-21H2,1-2H3
• InChIKey: PAWIMAWGBFYVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-(oxolan-2-ylmethyl)-N-propylpiperidin-4-amine
• IUPAC传统名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-(oxolan-2-ylmethyl)-N-propylpiperidin-4-amine
• 别名: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-propyl-N-(tetrahydro-2-furanylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2411082
• LogD (pH = 7.4): 0.13991722
• Log P: 2.9079351
• 摩尔折射率: 133.1355 cm^3
• 极化性: 50.850353 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -2.72
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5