N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 839236
• 分子式: C23H32FN3OS
• 平均质量: 417.5830832
• 单一同位素质量: 417.22501188
• SMILES: n1c(c(sc1)CCC(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)C
• Canonical SMILES: CCN(C(=O)CCc1scnc1C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H32FN3OS/c1-3-27(23(28)10-9-22-18(2)25-17-29-22)16-20-7-5-12-26(15-20)13-11-19-6-4-8-21(24)14-19/h4,6,8,14,17,20H,3,5,7,9-13,15-16H2,1-2H3
• InChIKey: FWHDQCBTKXQXFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68545896
• LogD (pH = 7.4): 2.4103944
• Log P: 3.6601825
• 摩尔折射率: 117.8231 cm^3
• 极化性: 44.9803 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8