propan-2-yl 2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carboxylate

• ChemBase编号: 761710
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)OC(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)OC(C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-14(2)22-18(21)20-12-6-5-7-17(20)16-10-8-15(9-11-16)13-19(3)4/h8-11,14,17H,5-7,12-13H2,1-4H3
• InChIKey: OWKUROPCQFPWDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carboxylate
• IUPAC传统名: isopropyl 2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carboxylate
• 别名: isopropyl 2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2288606
• LogD (pH = 7.4): 1.8591684
• Log P: 3.385741
• 摩尔折射率: 90.0178 cm^3
• 极化性: 35.12058 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.01
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5