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

• ChemBase编号: 710603
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CN)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: NCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H33N5O2/c1-20-9-11-22(12-10-20)18(25)15-3-2-6-23(14-15)16-4-7-21(8-5-16)17(24)13-19/h15-16H,2-14,19H2,1H3
• InChIKey: CJWSTDHPQPUXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-amino-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: (2-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -9.079007
• LogD (pH = 7.4): -4.7828593
• Log P: -1.7637128
• 摩尔折射率: 98.9637 cm^3
• 极化性: 38.698414 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.66
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3