N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 625314
• 分子式: C24H33FN4OS
• 平均质量: 444.6084232
• 单一同位素质量: 444.23591092
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)sc(nc1)CN1CCCC1
• Canonical SMILES: CN(C(=O)c1cnc(s1)CN1CCCC1)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C24H33FN4OS/c1-27(24(30)22-16-26-23(31-22)18-29-11-4-5-12-29)17-19-8-13-28(14-9-19)15-10-20-6-2-3-7-21(20)25/h2-3,6-7,16,19H,4-5,8-15,17-18H2,1H3
• InChIKey: CMFAQDRQASBKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(1-pyrrolidinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8404773
• LogD (pH = 7.4): 1.9029562
• Log P: 3.1260743
• 摩尔折射率: 125.1861 cm^3
• 极化性: 47.513554 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.21
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8