N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-(methylsulfanyl)benzamide

• ChemBase编号: 675126
• 分子式: C24H39N3O2S
• 平均质量: 433.65036
• 单一同位素质量: 433.2762985
• SMILES: N(C(=O)c1ccc(SC)cc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc(cc1)SC)CC1CCCN1CC
• InChI: InChI=1S/C24H39N3O2S/c1-4-26-13-5-6-22(26)19-27(24(28)21-7-9-23(30-3)10-8-21)18-20-11-14-25(15-12-20)16-17-29-2/h7-10,20,22H,4-6,11-19H2,1-3H3
• InChIKey: SSOHCYMHPQRYCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-(methylsulfanyl)benzamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-(methylsulfanyl)benzamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-4-(methylthio)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8954415
• LogD (pH = 7.4): 0.4951541
• Log P: 3.1809037
• 摩尔折射率: 128.9802 cm^3
• 极化性: 49.802475 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -1.59
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7