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

• ChemBase编号: 466428
• 分子式: C21H31ClN2O2S
• 平均质量: 411.00104
• 单一同位素质量: 410.17947692
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C(CSC)C)cc1)Cl)NC1CCCC1
• Canonical SMILES: CSCC(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C21H31ClN2O2S/c1-15(14-27-2)24-11-9-18(10-12-24)26-20-8-7-16(13-19(20)22)21(25)23-17-5-3-4-6-17/h7-8,13,15,17-18H,3-6,9-12,14H2,1-2H3,(H,23,25)
• InChIKey: JMIXEVIIIUKDPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9620113
• LogD (pH = 7.4): 2.6163995
• Log P: 4.084388
• 摩尔折射率: 114.7101 cm^3
• 极化性: 44.635227 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.7
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6