1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 571779
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C22H29N3O3/c1-24(14-18-9-11-23-12-10-18)16-22(26)25-13-3-4-19(15-25)17-28-21-7-5-20(27-2)6-8-21/h5-12,19H,3-4,13-17H2,1-2H3
• InChIKey: GVCYTBAVBULWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: (2-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4405573
• LogD (pH = 7.4): 1.7030969
• Log P: 1.8120604
• 摩尔折射率: 109.3106 cm^3
• 极化性: 42.63509 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.09
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8