3-chloro-N-cyclopentyl-4-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 668901
• 分子式: C25H32ClN3O2
• 平均质量: 441.99348
• 单一同位素质量: 441.21830496
• SMILES: C(=O)(c1cc(c(OC2CCN(C(Cc3cnccc3)C)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: CC(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C25H32ClN3O2/c1-18(15-19-5-4-12-27-17-19)29-13-10-22(11-14-29)31-24-9-8-20(16-23(24)26)25(30)28-21-6-2-3-7-21/h4-5,8-9,12,16-18,21-22H,2-3,6-7,10-11,13-15H2,1H3,(H,28,30)
• InChIKey: UYVPZNWTKYYVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[1-methyl-2-(3-pyridinyl)ethyl]-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): 1.1408242
• LogD (pH = 7.4): 2.890637
• Log P: 4.0874805
• 摩尔折射率: 124.7949 cm^3
• 极化性: 48.348583 Å^3
• 极化表面积: 54.46 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: 4.12
• LOG S: -5.53
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7