N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2-oxazol-3-ylmethyl)piperidin-3-amine

• ChemBase编号: 381542
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: n1c(cco1)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2nocc2)C)ccc1OC
• InChI: InChI=1S/C20H29N3O3/c1-22(11-8-16-6-7-19(24-2)20(13-16)25-3)18-5-4-10-23(15-18)14-17-9-12-26-21-17/h6-7,9,12-13,18H,4-5,8,10-11,14-15H2,1-3H3
• InChIKey: XJXZEXYMFBUUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2-oxazol-3-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2-oxazol-3-ylmethyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-isoxazolylmethyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.86694866
• LogD (pH = 7.4): 0.39949635
• Log P: 2.5426607
• 摩尔折射率: 103.0448 cm^3
• 极化性: 39.758507 Å^3
• 极化表面积: 50.97 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: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -0.92
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 6