N-[2-(3,5-dimethoxyphenyl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 407949
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(CCC(CCC(=O)NCCc2cc(cc(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc(CCNC(=O)CCC2CCN(CC2)C)cc(c1)OC
• InChI: InChI=1S/C19H30N2O3/c1-21-10-7-15(8-11-21)4-5-19(22)20-9-6-16-12-17(23-2)14-18(13-16)24-3/h12-15H,4-11H2,1-3H3,(H,20,22)
• InChIKey: YXAXHRWWVDRLLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethoxyphenyl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-[2-(3,5-dimethoxyphenyl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide
• 别名: N-[2-(3,5-dimethoxyphenyl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.775091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3588871
• LogD (pH = 7.4): -0.030214641
• Log P: 2.0109756
• 摩尔折射率: 96.559 cm^3
• 极化性: 37.6238 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.25
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8