3-chloro-N-cyclopentyl-4-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 761116
• 分子式: C24H30ClN3O2
• 平均质量: 427.9669
• 单一同位素质量: 427.2026549
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3nc(ccc3)C)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H30ClN3O2/c1-17-5-4-8-20(26-17)16-28-13-11-21(12-14-28)30-23-10-9-18(15-22(23)25)24(29)27-19-6-2-3-7-19/h4-5,8-10,15,19,21H,2-3,6-7,11-14,16H2,1H3,(H,27,29)
• InChIKey: LJKFNSJHBQWEKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9307956
• LogD (pH = 7.4): 3.3971484
• Log P: 3.5950863
• 摩尔折射率: 119.6904 cm^3
• 极化性: 46.50641 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.14
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6