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

• ChemBase编号: 395081
• 分子式: C25H39N3O3
• 平均质量: 429.59546
• 单一同位素质量: 429.29914212
• SMILES: c1(C(=O)NCC2N(C)CCCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC1CCCCN1C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H39N3O3/c1-27-14-6-5-9-20(27)18-26-25(29)23-17-22(30-2)10-11-24(23)31-21-12-15-28(16-13-21)19-7-3-4-8-19/h10-11,17,19-21H,3-9,12-16,18H2,1-2H3,(H,26,29)
• InChIKey: FLPSLTUVUGCSAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.707035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.890471
• LogD (pH = 7.4): 0.20180435
• Log P: 3.0425053
• 摩尔折射率: 124.6551 cm^3
• 极化性: 48.527996 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.87
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6