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

• ChemBase编号: 729143
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)N(Cc1nncn1C(C)C)C)C
• InChI: InChI=1S/C16H29N5O/c1-12(2)20-8-6-14(7-9-20)16(22)19(5)10-15-18-17-11-21(15)13(3)4/h11-14H,6-10H2,1-5H3
• InChIKey: CLTGLENFXBCMOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.23

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9425585
• LogD (pH = 7.4): -1.5335364
• Log P: 0.39284953
• 摩尔折射率: 90.3277 cm^3
• 极化性: 33.971157 Å^3
• 极化表面积: 54.26 Å^2