[(4-methoxy-3-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(propan-2-yl)amine

• ChemBase编号: 644098
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C(=O)(N1CCC(Oc2c(ccc(c2)CN(C(C)C)C)OC)CC1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)c1ccc(cc1)C)CN(C(C)C)C
• InChI: InChI=1S/C25H34N2O3/c1-18(2)26(4)17-20-8-11-23(29-5)24(16-20)30-22-12-14-27(15-13-22)25(28)21-9-6-19(3)7-10-21/h6-11,16,18,22H,12-15,17H2,1-5H3
• InChIKey: ONSQVSIZHZECJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-3-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(propan-2-yl)amine
• IUPAC传统名: isopropyl[(4-methoxy-3-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• 别名: N-(4-methoxy-3-{[1-(4-methylbenzoyl)-4-piperidinyl]oxy}benzyl)-N-methyl-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7264916
• LogD (pH = 7.4): 2.2461627
• Log P: 3.9939792
• 摩尔折射率: 122.1285 cm^3
• 极化性: 46.928318 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.16
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5