N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 458924
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: n1c(csc1CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C21H27N3O3S/c1-14(2)17-12-28-20(23-17)11-24-7-3-4-15(10-24)9-22-21(25)16-5-6-18-19(8-16)27-13-26-18/h5-6,8,12,14-15H,3-4,7,9-11,13H2,1-2H3,(H,22,25)
• InChIKey: SUGMUYSUAOYNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.174315
• LogD (pH = 7.4): 2.7494102
• Log P: 3.0310838
• 摩尔折射率: 108.9112 cm^3
• 极化性: 42.143864 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.18
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5