N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(6-methylpyridine-3-carbonyl)piperidin-3-amine

• ChemBase编号: 516417
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2ccc(nc2)C)C)ccc1OC
• InChI: InChI=1S/C23H31N3O3/c1-17-7-9-19(15-24-17)23(27)26-12-5-6-20(16-26)25(2)13-11-18-8-10-21(28-3)22(14-18)29-4/h7-10,14-15,20H,5-6,11-13,16H2,1-4H3
• InChIKey: PFJIEJZXLWOWCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(6-methylpyridine-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(6-methylpyridine-3-carbonyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(6-methyl-3-pyridinyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.80958736
• LogD (pH = 7.4): 0.8557085
• Log P: 2.366937
• 摩尔折射率: 114.8887 cm^3
• 极化性: 44.11063 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.12
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5