3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 342245
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C(=O)(N[C@@H](c1ccc(cc1)OC)C)c1cc(OC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C26H34N2O3/c1-19(20-10-12-23(30-2)13-11-20)27-26(29)21-6-5-9-25(18-21)31-24-14-16-28(17-15-24)22-7-3-4-8-22/h5-6,9-13,18-19,22,24H,3-4,7-8,14-17H2,1-2H3,(H,27,29)/t19-/m1/s1
• InChIKey: DOTPIBBKDLKEDW-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• 别名: 3-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.695956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.872023
• LogD (pH = 7.4): 2.1643355
• Log P: 4.254776
• 摩尔折射率: 123.8552 cm^3
• 极化性: 48.11617 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 4.53
• LOG S: -5.68
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6