N-[(3,4-difluorophenyl)methyl]-3-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 373730
• 分子式: C22H29F2N3OS
• 平均质量: 421.5469664
• 单一同位素质量: 421.19994
• SMILES: n1c(csc1CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)C(C)C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C22H29F2N3OS/c1-15(2)20-14-29-22(26-20)13-27-9-3-4-16(12-27)6-8-21(28)25-11-17-5-7-18(23)19(24)10-17/h5,7,10,14-16H,3-4,6,8-9,11-13H2,1-2H3,(H,25,28)
• InChIKey: DCSUAZBNECOHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.985515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1999779
• LogD (pH = 7.4): 3.8539546
• Log P: 4.232339
• 摩尔折射率: 112.1743 cm^3
• 极化性: 42.914192 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.5
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7