methyl 1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorobenzoyl}piperidine-2-carboxylate

• ChemBase编号: 406285
• 分子式: C21H27ClN2O5
• 平均质量: 422.90248
• 单一同位素质量: 422.16084965
• SMILES: C(=O)(N1C(C(=O)OC)CCCC1)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H27ClN2O5/c1-14(25)23-11-8-16(9-12-23)29-19-7-6-15(22)13-17(19)20(26)24-10-4-3-5-18(24)21(27)28-2/h6-7,13,16,18H,3-5,8-12H2,1-2H3
• InChIKey: JGGLOWBIEYVCKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorobenzoyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorobenzoyl}piperidine-2-carboxylate
• 别名: methyl 1-{2-[(1-acetyl-4-piperidinyl)oxy]-5-chlorobenzoyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6575118
• LogD (pH = 7.4): 1.657512
• Log P: 1.657512
• 摩尔折射率: 108.6611 cm^3
• 极化性: 42.092834 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.18
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4