N-methyl-N-(oxan-2-ylmethyl)-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 734358
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(N(CC1OCCCC1)C)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)N(CC1CCCCO1)C
• InChI: InChI=1S/C20H30N2O2/c1-22(15-19-7-2-3-12-24-19)20(23)18-6-4-5-17(14-18)13-16-8-10-21-11-9-16/h4-6,14,16,19,21H,2-3,7-13,15H2,1H3
• InChIKey: NLCVZJSPZIFOHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5475369
• LogD (pH = 7.4): -0.09062687
• Log P: 2.6840296
• 摩尔折射率: 97.8075 cm^3
• 极化性: 37.78399 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.07
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5