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

• ChemBase编号: 608222
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: C(=O)(N(CC(=O)OC)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: COC(=O)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C24H30N2O4/c1-25(18-23(27)29-2)24(28)20-8-10-21(11-9-20)30-22-13-16-26(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,22H,12-18H2,1-2H3
• InChIKey: ZXWMVEOUQGMNPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33615884
• LogD (pH = 7.4): 1.3238165
• Log P: 2.7773848
• 摩尔折射率: 117.0654 cm^3
• 极化性: 45.171944 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.07
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8