N-methyl-1-[4-(4-methylphenoxy)piperidine-4-carbonyl]pyrrolidine-3-carboxamide

• ChemBase编号: 345872
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)C2(Oc3ccc(cc3)C)CCNCC2)CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)C1(CCNCC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O3/c1-14-3-5-16(6-4-14)25-19(8-10-21-11-9-19)18(24)22-12-7-15(13-22)17(23)20-2/h3-6,15,21H,7-13H2,1-2H3,(H,20,23)
• InChIKey: BKCUJNFQZWDNQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[4-(4-methylphenoxy)piperidine-4-carbonyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-[4-(4-methylphenoxy)piperidine-4-carbonyl]pyrrolidine-3-carboxamide
• 别名: N-methyl-1-{[4-(4-methylphenoxy)piperidin-4-yl]carbonyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.637341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6666815
• LogD (pH = 7.4): -1.655909
• Log P: 0.520477
• 摩尔折射率: 95.8046 cm^3
• 极化性: 37.36013 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4