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

• ChemBase编号: 365216
• 分子式: C22H38N4O2
• 平均质量: 390.56272
• 单一同位素质量: 390.29947648
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCC3CC3)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CCC1CC1
• InChI: InChI=1S/C22H38N4O2/c1-23-13-15-25(16-14-23)22(28)19-3-2-10-26(17-19)20-8-11-24(12-9-20)21(27)7-6-18-4-5-18/h18-20H,2-17H2,1H3
• InChIKey: IUUYIFTZNBNDRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1'-(3-cyclopropylpropanoyl)-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): -4.2539854
• LogD (pH = 7.4): -1.6419208
• Log P: 0.5733835
• 摩尔折射率: 112.1793 cm^3
• 极化性: 43.804264 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: 1.69
• LOG S: -3.49
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5