N,N-diethyl-1-[4-(4-methylphenoxy)piperidine-4-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 489434
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)C2(Oc3ccc(cc3)C)CCNCC2)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)C1(CCNCC1)Oc1ccc(cc1)C)CC
• InChI: InChI=1S/C21H33N3O2/c1-4-23(5-2)18-10-15-24(16-18)20(25)21(11-13-22-14-12-21)26-19-8-6-17(3)7-9-19/h6-9,18,22H,4-5,10-16H2,1-3H3
• InChIKey: IVTNNSVHSOZYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[4-(4-methylphenoxy)piperidine-4-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[4-(4-methylphenoxy)piperidine-4-carbonyl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-{[4-(4-methylphenoxy)piperidin-4-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.532185
• LogD (pH = 7.4): -2.1324248
• Log P: 1.9997565
• 摩尔折射率: 105.5417 cm^3
• 极化性: 41.35828 Å^3
• 极化表面积: 44.81 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: 2.74
• LOG S: -4.17
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6