3-amino-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 416498
• 分子式: C19H35N5O2
• 平均质量: 365.5135
• 单一同位素质量: 365.27907539
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCN)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: NCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H35N5O2/c1-21-11-13-23(14-12-21)19(26)16-3-2-8-24(15-16)17-5-9-22(10-6-17)18(25)4-7-20/h16-17H,2-15,20H2,1H3
• InChIKey: BOJVTHPAKFDRGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-amino-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• 别名: (3-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}-3-oxopropyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -9.28812
• LogD (pH = 7.4): -5.4533186
• Log P: -1.5267
• 摩尔折射率: 103.6631 cm^3
• 极化性: 40.537807 Å^3
• 极化表面积: 73.12 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: -0.31
• LOG S: -2.91
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4