N-(2-methoxyethyl)-1-[1-(2-methylbenzoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 747187
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1c(C)cccc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C22H33N3O3/c1-17-6-3-4-8-20(17)22(27)24-13-9-19(10-14-24)25-12-5-7-18(16-25)21(26)23-11-15-28-2/h3-4,6,8,18-19H,5,7,9-16H2,1-2H3,(H,23,26)
• InChIKey: BXWVKGYEZCVRAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(2-methylbenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(2-methylbenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-(2-methylbenzoyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.643157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9762204
• LogD (pH = 7.4): -0.69519496
• Log P: 1.4102418
• 摩尔折射率: 111.4124 cm^3
• 极化性: 42.679207 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.81
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6