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

• ChemBase编号: 445955
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: C(=O)(N(CC1CN(CCC1)C)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C28H39N3O2/c1-29-17-6-9-24(21-29)22-30(2)28(32)25-10-12-26(13-11-25)33-27-15-19-31(20-16-27)18-14-23-7-4-3-5-8-23/h3-5,7-8,10-13,24,27H,6,9,14-22H2,1-2H3
• InChIKey: YOVWNJUSEWGOPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-methyl-N-[(1-methyl-3-piperidinyl)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): -2.5868568
• LogD (pH = 7.4): 0.70427066
• Log P: 3.682471
• 摩尔折射率: 136.382 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: 4.24
• LOG S: -3.82
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8