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

• ChemBase编号: 724931
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H32N4O2/c1-15(23)20-8-5-17(6-9-20)22-7-3-4-16(14-22)18(24)21-12-10-19(2)11-13-21/h16-17H,3-14H2,1-2H3
• InChIKey: QWVYUQQTPGOQNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-acetyl-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): -5.666951
• LogD (pH = 7.4): -3.0548873
• Log P: -0.83958286
• 摩尔折射率: 95.604 cm^3
• 极化性: 37.170055 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.19
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2