2-butoxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 785857
• 分子式: C22H40N4O3
• 平均质量: 408.578
• 单一同位素质量: 408.31004116
• SMILES: C(=O)(C1CN(C2CCN(C(=O)COCCCC)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CCCCOCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H40N4O3/c1-3-4-16-29-18-21(27)24-10-7-20(8-11-24)26-9-5-6-19(17-26)22(28)25-14-12-23(2)13-15-25/h19-20H,3-18H2,1-2H3
• InChIKey: BMHBVUKEYJDGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-butoxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-(butoxyacetyl)-3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 19.823008
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.517174
• LogD (pH = 7.4): -1.9051088
• Log P: 0.3101946
• 摩尔折射率: 115.931 cm^3
• 极化性: 45.23049 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.63
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7