4-chloro-2-methoxy-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)benzamide

• ChemBase编号: 576849
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: C(=O)(c1c(cc(cc1)Cl)OC)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1ccc(cc1OC)Cl)C1CCN(CC1)C
• InChI: InChI=1S/C18H27ClN2O3/c1-20-10-7-15(8-11-20)21(9-4-12-23-2)18(22)16-6-5-14(19)13-17(16)24-3/h5-6,13,15H,4,7-12H2,1-3H3
• InChIKey: CITSTMGGLNSJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-methoxy-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)benzamide
• IUPAC传统名: 4-chloro-2-methoxy-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)benzamide
• 别名: 4-chloro-2-methoxy-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0495635
• LogD (pH = 7.4): 0.7134421
• Log P: 1.7574021
• 摩尔折射率: 97.5578 cm^3
• 极化性: 37.47428 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.95
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7