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

• ChemBase编号: 331372
• 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(CCc3ccc(F)cc3)CC2)C)sc(nc1)CN1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cnc(s1)CN1CCCC1)C
• InChI: InChI=1S/C24H33FN4OS/c1-27(24(30)22-16-26-23(31-22)18-29-11-2-3-12-29)17-20-9-14-28(15-10-20)13-8-19-4-6-21(25)7-5-19/h4-7,16,20H,2-3,8-15,17-18H2,1H3
• InChIKey: ZTIVYYUGCKZPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-({1-[2-(4-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): -1.1003658
• LogD (pH = 7.4): 1.5184716
• Log P: 3.1260743
• 摩尔折射率: 125.1861 cm^3
• 极化性: 47.511826 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: -3.33
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8