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

• ChemBase编号: 410686
• 分子式: C22H37N3O2S
• 平均质量: 407.61308
• 单一同位素质量: 407.26064844
• SMILES: N1(Cc2c(OC)cccc2)CC(CN(C(=O)CCSC)CCN(C)C)CCC1
• Canonical SMILES: CSCCC(=O)N(CC1CCCN(C1)Cc1ccccc1OC)CCN(C)C
• InChI: InChI=1S/C22H37N3O2S/c1-23(2)13-14-25(22(26)11-15-28-4)17-19-8-7-12-24(16-19)18-20-9-5-6-10-21(20)27-3/h5-6,9-10,19H,7-8,11-18H2,1-4H3
• InChIKey: HBFFLKOHVPAATQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.081005
• LogD (pH = 7.4): 0.43603748
• Log P: 2.589617
• 摩尔折射率: 120.6057 cm^3
• 极化性: 47.0666 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.31
• LOG S: -1.62
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8