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

• ChemBase编号: 634486
• 分子式: C23H40N4O2
• 平均质量: 404.5893
• 单一同位素质量: 404.31512654
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCC3(CC3)C)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CCC1(C)CC1
• InChI: InChI=1S/C23H40N4O2/c1-23(9-10-23)8-5-21(28)25-12-6-20(7-13-25)27-11-3-4-19(18-27)22(29)26-16-14-24(2)15-17-26/h19-20H,3-18H2,1-2H3
• InChIKey: VSTWAWABDFAOFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylcyclopropyl)-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1-methylcyclopropyl)-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1'-[3-(1-methylcyclopropyl)propanoyl]-3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9539385
• LogD (pH = 7.4): -1.3418736
• Log P: 0.8734306
• 摩尔折射率: 116.6544 cm^3
• 极化性: 45.64523 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.05
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5