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

• ChemBase编号: 442477
• 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(CC2)Oc2ccc(cc2)C)CCC1)N(C)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C21H31N3O3/c1-16-6-8-18(9-7-16)27-19-10-13-23(14-11-19)20(25)17-5-4-12-24(15-17)21(26)22(2)3/h6-9,17,19H,4-5,10-15H2,1-3H3
• InChIKey: WVZBNBKYXNLBQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(4-methylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[4-(4-methylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-{[4-(4-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: 40.65271 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