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

• ChemBase编号: 676699
• 分子式: C19H29ClN2OS
• 平均质量: 368.96436
• 单一同位素质量: 368.16891224
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)CCSC
• Canonical SMILES: CSCCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H29ClN2OS/c1-21(19(23)10-13-24-2)14-17-4-3-11-22(15-17)12-9-16-5-7-18(20)8-6-16/h5-8,17H,3-4,9-15H2,1-2H3
• InChIKey: SGEQFWDETCQSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-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): 0.37127063
• LogD (pH = 7.4): 1.9128072
• Log P: 3.6213498
• 摩尔折射率: 105.6832 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: -4.1
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7