N-cyclopropyl-1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 728620
• 分子式: C18H29N5OS
• 平均质量: 363.52076
• 单一同位素质量: 363.20928157
• SMILES: c1(nnc(s1)C)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1nnc(s1)C)NC1CC1
• InChI: InChI=1S/C18H29N5OS/c1-13-20-21-17(25-13)12-22-9-6-16(7-10-22)23-8-2-3-14(11-23)18(24)19-15-4-5-15/h14-16H,2-12H2,1H3,(H,19,24)
• InChIKey: GSGRKPUIUHHYNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.699877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5722318
• LogD (pH = 7.4): -2.446146
• Log P: 0.02404207
• 摩尔折射率: 101.3087 cm^3
• 极化性: 38.718613 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.29
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5