2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 463914
• 分子式: C25H34N2O3S
• 平均质量: 442.61406
• 单一同位素质量: 442.22901396
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1sccc1C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H34N2O3S/c1-18-12-15-31-24(18)17-26(2)25(28)22-16-21(29-3)8-9-23(22)30-20-10-13-27(14-11-20)19-6-4-5-7-19/h8-9,12,15-16,19-20H,4-7,10-11,13-14,17H2,1-3H3
• InChIKey: OHYLZWHPXWGAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-methyl-N-[(3-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1154612
• LogD (pH = 7.4): 2.4364352
• Log P: 4.4881797
• 摩尔折射率: 126.2642 cm^3
• 极化性: 48.524395 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: 4.41
• LOG S: -4.7
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6