N-ethyl-N-(oxan-4-ylmethyl)-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 736197
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(N(CC1CCOCC1)CC)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)CC1CCNCC1)CC1CCOCC1
• InChI: InChI=1S/C21H32N2O2/c1-2-23(16-18-8-12-25-13-9-18)21(24)20-5-3-4-19(15-20)14-17-6-10-22-11-7-17/h3-5,15,17-18,22H,2,6-14,16H2,1H3
• InChIKey: LZAPFBRSCBYYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-4-ylmethyl)-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-N-(oxan-4-ylmethyl)-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-ethyl-3-(4-piperidinylmethyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63209987
• LogD (pH = 7.4): -0.17518976
• Log P: 2.5994666
• 摩尔折射率: 102.9939 cm^3
• 极化性: 39.627197 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.51
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6