1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 680970
• 分子式: C18H21F2N3OS
• 平均质量: 365.4406464
• 单一同位素质量: 365.13733975
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCc1scnc1C
• InChI: InChI=1S/C18H21F2N3OS/c1-12-17(25-11-21-12)6-7-18(24)23-8-2-3-14(10-23)22-13-4-5-15(19)16(20)9-13/h4-5,9,11,14,22H,2-3,6-8,10H2,1H3
• InChIKey: WJTSZLAEPGAKFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: N-(3,4-difluorophenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6311498
• LogD (pH = 7.4): 2.6438775
• Log P: 2.644042
• 摩尔折射率: 95.247 cm^3
• 极化性: 35.23282 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.08
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5