1,4-dimethyl-N-[2-(3-propoxyphenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 694160
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(C1(CCN(CC1)C)C)NCCc1cc(OCCC)ccc1
• Canonical SMILES: CCCOc1cccc(c1)CCNC(=O)C1(C)CCN(CC1)C
• InChI: InChI=1S/C19H30N2O2/c1-4-14-23-17-7-5-6-16(15-17)8-11-20-18(22)19(2)9-12-21(3)13-10-19/h5-7,15H,4,8-14H2,1-3H3,(H,20,22)
• InChIKey: JEDZUMLEJIDTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-N-[2-(3-propoxyphenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1,4-dimethyl-N-[2-(3-propoxyphenyl)ethyl]piperidine-4-carboxamide
• 别名: 1,4-dimethyl-N-[2-(3-propoxyphenyl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9162655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25615597
• LogD (pH = 7.4): 1.311395
• Log P: 2.9708214
• 摩尔折射率: 94.6933 cm^3
• 极化性: 36.954567 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.29
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7