N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 726233
• 分子式: C19H29ClN2OS
• 平均质量: 368.96436
• 单一同位素质量: 368.16891224
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)CCSC
• Canonical SMILES: CSCCC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H29ClN2OS/c1-21(19(23)10-14-24-2)15-17-8-12-22(13-9-17)11-7-16-3-5-18(20)6-4-16/h3-6,17H,7-15H2,1-2H3
• InChIKey: RBBQLBHATNMQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(methylthio)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3618997
• LogD (pH = 7.4): 1.9388533
• Log P: 3.579793
• 摩尔折射率: 105.782 cm^3
• 极化性: 41.11516 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.09
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7