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

• ChemBase编号: 702466
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1CN(C2CCN(CC2)C)CCC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C19H34N6O/c1-15(2)25-14-20-21-18(25)13-23(4)19(26)16-6-5-9-24(12-16)17-7-10-22(3)11-8-17/h14-17H,5-13H2,1-4H3
• InChIKey: NYIQMGZVRBOQQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.336776
• LogD (pH = 7.4): -3.1342027
• Log P: -0.19781986
• 摩尔折射率: 106.4574 cm^3
• 极化性: 40.29298 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 0.68
• LOG S: -2.42
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5