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

• ChemBase编号: 435018
• 分子式: C22H39N5O2
• 平均质量: 405.57736
• 单一同位素质量: 405.31037551
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CN3CCCC3)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CN1CCCC1
• InChI: InChI=1S/C22H39N5O2/c1-23-13-15-26(16-14-23)22(29)19-5-4-10-27(17-19)20-6-11-25(12-7-20)21(28)18-24-8-2-3-9-24/h19-20H,2-18H2,1H3
• InChIKey: PCNPTQVUPJPJSZ-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}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethanone
• 别名: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-(pyrrolidin-1-ylacetyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -7.8923182
• LogD (pH = 7.4): -3.5107217
• Log P: -0.54228693
• 摩尔折射率: 116.574 cm^3
• 极化性: 45.331985 Å^3
• 极化表面积: 50.34 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: 0
• Log P: 0.94
• LOG S: -2.96
• 极化表面积: 50.34 Å^2
• 可自由旋转的化学键: 4