1-{4-[2-methoxy-5-(3-methylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 419900
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)c2cc(OC3CCN(C(=O)C)CC3)c(cc2)OC)CC(CCC1)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C21H30N2O4/c1-15-5-4-10-23(14-15)21(25)17-6-7-19(26-3)20(13-17)27-18-8-11-22(12-9-18)16(2)24/h6-7,13,15,18H,4-5,8-12,14H2,1-3H3
• InChIKey: NZKIJGYFNGEBPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4249349
• LogD (pH = 7.4): 1.4249351
• Log P: 1.4249351
• 摩尔折射率: 104.1921 cm^3
• 极化性: 40.06146 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.78
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3