1-[3-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]-2-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 380352
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1nc(cn1CC1CN(C(=O)CN2CCC(CC2)C)CCC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCCN(C1)C(=O)CN1CCC(CC1)C
• InChI: InChI=1S/C18H32N6O/c1-15-5-8-22(9-6-15)14-18(25)23-7-3-4-16(11-23)12-24-13-17(10-19-2)20-21-24/h13,15-16,19H,3-12,14H2,1-2H3
• InChIKey: UXIYXVKRRWHLKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]-2-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-({4-[(methylamino)methyl]-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone
• 别名: N-methyl-1-[1-({1-[(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.497377
• LogD (pH = 7.4): -0.9984369
• Log P: 0.44479242
• 摩尔折射率: 110.6053 cm^3
• 极化性: 38.527817 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.29
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6