N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 696160
• 分子式: C23H40N4O2S
• 平均质量: 436.6543
• 单一同位素质量: 436.28719754
• SMILES: N(C(=O)CCc1c(ncs1)C)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCc1scnc1C)CC1CCCN1CC
• InChI: InChI=1S/C23H40N4O2S/c1-4-26-11-5-6-21(26)17-27(23(28)8-7-22-19(2)24-18-30-22)16-20-9-12-25(13-10-20)14-15-29-3/h18,20-21H,4-17H2,1-3H3
• InChIKey: BLESUSYLKFTIKT-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}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2799916
• LogD (pH = 7.4): -0.9324154
• Log P: 1.900023
• 摩尔折射率: 124.6117 cm^3
• 极化性: 48.34786 Å^3

Provided by Chembridge

• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -1.56