4-(4-chlorophenoxy)-N-(furan-3-ylmethyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 335074
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)N(Cc1cocc1)C
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C18H21ClN2O3/c1-21(12-14-6-11-23-13-14)17(22)18(7-9-20-10-8-18)24-16-4-2-15(19)3-5-16/h2-6,11,13,20H,7-10,12H2,1H3
• InChIKey: QWSKRCVCGTZAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-(furan-3-ylmethyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-(furan-3-ylmethyl)-N-methylpiperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-(3-furylmethyl)-N-methylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91252255
• LogD (pH = 7.4): 0.09825006
• Log P: 2.274636
• 摩尔折射率: 92.3484 cm^3
• 极化性: 36.07829 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.88
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5