4-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)piperidin-4-amine

• ChemBase编号: 700166
• 分子式: C19H33N7O
• 平均质量: 375.51162
• 单一同位素质量: 375.27465871
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(N)CCNCC2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)C1(N)CCNCC1)C
• InChI: InChI=1S/C19H33N7O/c1-24(2)13-16-22-23-17(26(16)15-3-4-15)14-5-11-25(12-6-14)18(27)19(20)7-9-21-10-8-19/h14-15,21H,3-13,20H2,1-2H3
• InChIKey: QFUAUERDQDNTBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)piperidin-4-amine
• IUPAC传统名: 4-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidine-1-carbonyl)piperidin-4-amine
• 别名: 4-[(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.178013
• LogD (pH = 7.4): -4.303183
• Log P: -1.6175116
• 摩尔折射率: 107.2007 cm^3
• 极化性: 41.094425 Å^3
• 极化表面积: 92.31 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: 6
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.51
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 5