1-{4-[(5-ethylpyridin-2-yl)methyl]piperazine-2-carbonyl}-4-methylpiperazine

• ChemBase编号: 835383
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: C1(C(=O)N2CCN(CC2)C)NCCN(C1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCNC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H29N5O/c1-3-15-4-5-16(20-12-15)13-22-7-6-19-17(14-22)18(24)23-10-8-21(2)9-11-23/h4-5,12,17,19H,3,6-11,13-14H2,1-2H3
• InChIKey: IQHZQRHXXOABNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-ethylpyridin-2-yl)methyl]piperazine-2-carbonyl}-4-methylpiperazine
• IUPAC传统名: 1-{4-[(5-ethylpyridin-2-yl)methyl]piperazine-2-carbonyl}-4-methylpiperazine
• 别名: 1-[(5-ethyl-2-pyridinyl)methyl]-3-[(4-methyl-1-piperazinyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1481223
• LogD (pH = 7.4): -0.2872791
• Log P: 0.37797242
• 摩尔折射率: 95.8148 cm^3
• 极化性: 37.621048 Å^3
• 极化表面积: 51.71 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: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.76
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4