N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[(1,3-thiazol-2-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 706265
• 分子式: C25H29FN4OS
• 平均质量: 452.5873632
• 单一同位素质量: 452.20461079
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(NCc2nccs2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCc1nccs1)NCCc1cccc(c1)F
• InChI: InChI=1S/C25H29FN4OS/c26-21-3-1-2-19(16-21)8-11-27-24(31)17-20-4-6-23(7-5-20)30-13-9-22(10-14-30)29-18-25-28-12-15-32-25/h1-7,12,15-16,22,29H,8-11,13-14,17-18H2,(H,27,31)
• InChIKey: VVGNCIOLVAYCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[(1,3-thiazol-2-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[(1,3-thiazol-2-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[(1,3-thiazol-2-ylmethyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.192434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0036533
• LogD (pH = 7.4): 2.7435763
• Log P: 3.3917983
• 摩尔折射率: 127.4015 cm^3
• 极化性: 48.50339 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 2.82
• LOG S: -6.1
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9