4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[(6-methylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 740588
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCc3nc(ccc3)C)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C25H33N3O3/c1-18-6-5-7-20(27-18)17-26-25(29)19-10-11-23(24(16-19)30-2)31-22-12-14-28(15-13-22)21-8-3-4-9-21/h5-7,10-11,16,21-22H,3-4,8-9,12-15,17H2,1-2H3,(H,26,29)
• InChIKey: RHGHMJFSOJPKHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[(6-methylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[(6-methylpyridin-2-yl)methyl]benzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxy-N-[(6-methyl-2-pyridinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.546498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61582017
• LogD (pH = 7.4): 0.8160591
• Log P: 2.8333704
• 摩尔折射率: 121.3488 cm^3
• 极化性: 47.13808 Å^3
• 极化表面积: 63.69 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: 2.98
• LOG S: -5.81
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6