1-(cyclohex-1-ene-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 689569
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)C2=CCCCC2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)C2=CCCCC2)C)ccc1OC
• InChI: InChI=1S/C23H34N2O3/c1-24(15-13-18-11-12-21(27-2)22(16-18)28-3)20-10-7-14-25(17-20)23(26)19-8-5-4-6-9-19/h8,11-12,16,20H,4-7,9-10,13-15,17H2,1-3H3
• InChIKey: YFFYJFQPJKWKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-1-ene-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(cyclohex-1-ene-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• 别名: 1-(1-cyclohexen-1-ylcarbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41510865
• LogD (pH = 7.4): 2.0520926
• Log P: 3.5629547
• 摩尔折射率: 113.8617 cm^3
• 极化性: 43.947235 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.35
• LOG S: -3.63
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5