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

• ChemBase编号: 487389
• 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(Cc3ncccc3)C)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: CC(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)Cc1ccccn1
• InChI: InChI=1S/C25H32ClN3O2/c1-18(16-21-8-4-5-13-27-21)29-14-11-22(12-15-29)31-24-10-9-19(17-23(24)26)25(30)28-20-6-2-3-7-20/h4-5,8-10,13,17-18,20,22H,2-3,6-7,11-12,14-16H2,1H3,(H,28,30)
• InChIKey: YPGUBQIPTGHFLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[1-methyl-2-(2-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): 1.2600574
• LogD (pH = 7.4): 3.020049
• Log P: 4.117304
• 摩尔折射率: 124.2171 cm^3
• 极化性: 48.34917 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: -5.77
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7