3-methoxy-1-{4-[4-(3-propanoylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one

• ChemBase编号: 655435
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)CC(C(=O)CC)CCC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC(C1)C(=O)CC
• InChI: InChI=1S/C24H34N2O5/c1-3-22(27)19-5-4-13-26(17-19)24(29)18-6-8-20(9-7-18)31-21-10-14-25(15-11-21)23(28)12-16-30-2/h6-9,19,21H,3-5,10-17H2,1-2H3
• InChIKey: ICSGLXVXPHXCKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{4-[4-(3-propanoylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{4-[4-(3-propanoylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• 别名: 1-[1-(4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinyl]-1-propanone

理论计算性质

JChem

• Acid pKa: 19.629038
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6893378
• LogD (pH = 7.4): 1.6893381
• Log P: 1.6893381
• 摩尔折射率: 118.674 cm^3
• 极化性: 45.683983 Å^3
• 极化表面积: 76.15 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: 1.27
• LOG S: -2.86
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6