N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 327431
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: C(=O)(N(CC1(CN(CC1)C)C)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C28H39N3O2/c1-28(16-20-29(2)21-28)22-30(3)27(32)24-9-11-25(12-10-24)33-26-14-18-31(19-15-26)17-13-23-7-5-4-6-8-23/h4-12,26H,13-22H2,1-3H3
• InChIKey: AMZZYNCSLPMOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1,3-dimethyl-3-pyrrolidinyl)methyl]-N-methyl-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.517493
• LogD (pH = 7.4): 0.78904355
• Log P: 3.730254
• 摩尔折射率: 136.1239 cm^3
• 极化性: 52.59418 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -3.66
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8