methyl 2-[N-methyl-1-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}phenyl)formamido]acetate

• ChemBase编号: 608381
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(=O)(N(CC(=O)OC)C)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: COC(=O)CN(C(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C)C
• InChI: InChI=1S/C22H33N3O4/c1-23-11-7-18(8-12-23)25-13-9-19(10-14-25)29-20-6-4-5-17(15-20)22(27)24(2)16-21(26)28-3/h4-6,15,18-19H,7-14,16H2,1-3H3
• InChIKey: WVTFUKRWGCIUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[N-methyl-1-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• IUPAC传统名: methyl 2-[N-methyl-1-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• 别名: methyl N-methyl-N-{3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]benzoyl}glycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.188282
• LogD (pH = 7.4): -1.6258681
• Log P: 0.7910566
• 摩尔折射率: 113.1489 cm^3
• 极化性: 43.82745 Å^3
• 极化表面积: 62.32 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: 6
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.77
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6