N3-{2-[4-(3-methylbutoxy)phenyl]ethyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 583726
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)N)CC(C(=O)NCCc2ccc(cc2)OCCC(C)C)CCC1
• Canonical SMILES: CC(CCOc1ccc(cc1)CCNC(=O)C1CCCN(C1)C(=O)N)C
• InChI: InChI=1S/C20H31N3O3/c1-15(2)10-13-26-18-7-5-16(6-8-18)9-11-22-19(24)17-4-3-12-23(14-17)20(21)25/h5-8,15,17H,3-4,9-14H2,1-2H3,(H2,21,25)(H,22,24)
• InChIKey: IAMXDPKXAVGNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{2-[4-(3-methylbutoxy)phenyl]ethyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{2-[4-(3-methylbutoxy)phenyl]ethyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-{2-[4-(3-methylbutoxy)phenyl]ethyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.352703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1956508
• LogD (pH = 7.4): 2.195651
• Log P: 2.195651
• 摩尔折射率: 102.1358 cm^3
• 极化性: 39.6125 Å^3
• 极化表面积: 84.66 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: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.36
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8