N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 351611
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(cc3)OC)CC2)C)ncsc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cscn1)C
• InChI: InChI=1S/C20H27N3O2S/c1-22(20(24)19-14-26-15-21-19)13-17-8-11-23(12-9-17)10-7-16-3-5-18(25-2)6-4-16/h3-6,14-15,17H,7-13H2,1-2H3
• InChIKey: MNRPOOGCUUHPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5751386
• LogD (pH = 7.4): 0.9849575
• Log P: 2.6587512
• 摩尔折射率: 105.8661 cm^3
• 极化性: 40.358765 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.68
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6