N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 666269
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)c(occ1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccoc1C)C
• InChI: InChI=1S/C21H27ClN2O2/c1-16-20(10-14-26-16)21(25)23(2)15-18-8-12-24(13-9-18)11-7-17-3-5-19(22)6-4-17/h3-6,10,14,18H,7-9,11-13,15H2,1-2H3
• InChIKey: JGUIGDGMTDNUIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylfuran-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N,2-dimethyl-3-furamide

理论计算性质

Provided by Chembridge

• LOG S: -4.2
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.6

JChem

• 摩尔折射率: 107.0344 cm^3
• 极化性: 40.54435 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.49773782
• LogD (pH = 7.4): 2.0746913
• Log P: 3.715631