N,N-dimethyl-3-[4-(3-methylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 550297
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CC(C(=O)N2CCC(Oc3cc(ccc3)C)CC2)CCC1)N(C)C
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C21H31N3O3/c1-16-6-4-8-19(14-16)27-18-9-12-23(13-10-18)20(25)17-7-5-11-24(15-17)21(26)22(2)3/h4,6,8,14,17-18H,5,7,9-13,15H2,1-3H3
• InChIKey: DKTYYSMJCHMOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(3-methylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[4-(3-methylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-{[4-(3-methylphenoxy)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5659299
• LogD (pH = 7.4): 1.5659306
• Log P: 1.5659306
• 摩尔折射率: 105.5983 cm^3
• 极化性: 40.65336 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.39
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3