methyl 4-{4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pentanoate

• ChemBase编号: 691842
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(CC2)C(CCC(=O)OC)C)cc1
• Canonical SMILES: COC(=O)CCC(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C23H34N2O4/c1-18(6-11-22(26)28-2)24-16-12-21(13-17-24)29-20-9-7-19(8-10-20)23(27)25-14-4-3-5-15-25/h7-10,18,21H,3-6,11-17H2,1-2H3
• InChIKey: WFCXSQVIBRUZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pentanoate
• IUPAC传统名: methyl 4-{4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pentanoate
• 别名: methyl 4-{4-[4-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}pentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26677257
• LogD (pH = 7.4): 1.4938022
• Log P: 2.5568655
• 摩尔折射率: 113.713 cm^3
• 极化性: 44.137726 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.95
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7