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

• ChemBase编号: 601235
• 分子式: C17H31N7O
• 平均质量: 349.47434
• 单一同位素质量: 349.25900865
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)C2(N)CCNCC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)C1(N)CCNCC1)C
• InChI: InChI=1S/C17H31N7O/c1-22(2)12-14-20-21-15(23(14)3)13-5-4-10-24(11-13)16(25)17(18)6-8-19-9-7-17/h13,19H,4-12,18H2,1-3H3
• InChIKey: VPEIBEOWWMYSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)piperidin-4-amine
• IUPAC传统名: 4-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)piperidin-4-amine
• 别名: 4-[(3-{5-[(dimethylamino)methyl]-4-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): -7.4957213
• LogD (pH = 7.4): -4.613819
• Log P: -1.9271687
• 摩尔折射率: 99.8355 cm^3
• 极化性: 38.14142 Å^3
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.38
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 4