1-({methyl[3-(3-methylphenoxy)propyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 696069
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(CN1CCC(C(=O)N)CC1)N(CCCOc1cc(ccc1)C)C
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N(CCCOc1cccc(c1)C)C
• InChI: InChI=1S/C19H29N3O3/c1-15-5-3-6-17(13-15)25-12-4-9-21(2)18(23)14-22-10-7-16(8-11-22)19(20)24/h3,5-6,13,16H,4,7-12,14H2,1-2H3,(H2,20,24)
• InChIKey: XZHCCEARBVJQLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({methyl[3-(3-methylphenoxy)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({methyl[3-(3-methylphenoxy)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{methyl[3-(3-methylphenoxy)propyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.319801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3916439
• LogD (pH = 7.4): 0.31441832
• Log P: 0.79216105
• 摩尔折射率: 98.3512 cm^3
• 极化性: 38.086346 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.8
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8