{[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(4-phenyl-1,3-thiazol-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 330893
• 分子式: C25H32N4OS
• 平均质量: 436.61278
• 单一同位素质量: 436.22968266
• SMILES: n1c(csc1CN(Cc1ccncc1)CC1CCN(CC1)CCOC)c1ccccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1scc(n1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H32N4OS/c1-30-16-15-28-13-9-22(10-14-28)18-29(17-21-7-11-26-12-8-21)19-25-27-24(20-31-25)23-5-3-2-4-6-23/h2-8,11-12,20,22H,9-10,13-19H2,1H3
• InChIKey: ZZWONKZBRVNSII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(4-phenyl-1,3-thiazol-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(4-phenyl-1,3-thiazol-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.552566
• LogD (pH = 7.4): 1.5968502
• Log P: 3.6269095
• 摩尔折射率: 127.6686 cm^3
• 极化性: 51.050262 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -2.3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9