1-(4-{2-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-4-methoxyphenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 644238
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: C(=O)(c1c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)N1C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H34N2O5/c1-17(27)24-13-10-19(11-14-24)30-22-9-8-20(29-2)16-21(22)23(28)25-12-4-3-6-18(25)7-5-15-26/h8-9,16,18-19,26H,3-7,10-15H2,1-2H3
• InChIKey: ZMIWTDOUMLTORC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-4-methoxyphenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-4-methoxyphenoxy}piperidin-1-yl)ethanone
• 别名: 3-(1-{2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-2-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.972033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0069495
• LogD (pH = 7.4): 1.0069498
• Log P: 1.0069498
• 摩尔折射率: 115.193 cm^3
• 极化性: 44.377224 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 0.3
• LOG S: -3.22
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6