ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine

• ChemBase编号: 499659
• 分子式: C24H37N3OS
• 平均质量: 415.63508
• 单一同位素质量: 415.26573382
• SMILES: n1c(csc1CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)C(C)C
• Canonical SMILES: CCN(Cc1scc(n1)C(C)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H37N3OS/c1-5-26(17-24-25-23(18-29-24)19(2)3)15-21-9-7-12-27(16-21)13-11-20-8-6-10-22(14-20)28-4/h6,8,10,14,18-19,21H,5,7,9,11-13,15-17H2,1-4H3
• InChIKey: XZXGOJDAGWEMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: ethyl[(4-isopropyl-1,3-thiazol-2-yl)methyl]({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23498587
• LogD (pH = 7.4): 2.7123723
• Log P: 4.7627287
• 摩尔折射率: 123.6787 cm^3
• 极化性: 48.16868 Å^3
• 极化表面积: 28.6 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: 4.8
• LOG S: -3.89
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7