N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 416271
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1c(scc1CN(C(=O)C1CN(c2ncccc2)CCC1)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C19H26N4OS/c1-14(2)18-21-16(13-25-18)12-22(3)19(24)15-7-6-10-23(11-15)17-8-4-5-9-20-17/h4-5,8-9,13-15H,6-7,10-12H2,1-3H3
• InChIKey: HGFGCZRJEPUHHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-1-(2-pyridinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2785118
• LogD (pH = 7.4): 3.1151361
• Log P: 3.158827
• 摩尔折射率: 101.4276 cm^3
• 极化性: 38.596127 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.47
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5