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

• ChemBase编号: 633983
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: n1c(scc1C)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1scc(n1)C)NC1CC1
• InChI: InChI=1S/C19H30N4OS/c1-14-13-25-18(20-14)12-22-9-6-17(7-10-22)23-8-2-3-15(11-23)19(24)21-16-4-5-16/h13,15-17H,2-12H2,1H3,(H,21,24)
• InChIKey: WTHCYRAHRQKVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.734383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0146854
• LogD (pH = 7.4): -1.5889703
• Log P: 0.9160942
• 摩尔折射率: 101.3367 cm^3
• 极化性: 39.562614 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.58
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5