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

• ChemBase编号: 477256
• 分子式: C23H33N3OS
• 平均质量: 399.59262
• 单一同位素质量: 399.23443369
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1csc(n1)C(C)C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H33N3OS/c1-17(2)22-24-21(16-28-22)23(27)25(4)14-19-9-7-12-26(15-19)13-11-20-10-6-5-8-18(20)3/h5-6,8,10,16-17,19H,7,9,11-15H2,1-4H3
• InChIKey: BLYBWQZPHMMYQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4247737
• LogD (pH = 7.4): 2.8751795
• Log P: 4.7379875
• 摩尔折射率: 117.9874 cm^3
• 极化性: 45.044876 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6