1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 763178
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: C1(C(=O)N2CCC(N3CC(C(=O)N4CCN(CC4)C)CCC3)CC2)(CC1)C(=O)N
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C21H35N5O3/c1-23-11-13-24(14-12-23)18(27)16-3-2-8-26(15-16)17-4-9-25(10-5-17)20(29)21(6-7-21)19(22)28/h16-17H,2-15H2,1H3,(H2,22,28)
• InChIKey: QCCBGKHLUHUKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.97464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.9463906
• LogD (pH = 7.4): -3.334326
• Log P: -1.1190224
• 摩尔折射率: 111.0436 cm^3
• 极化性: 43.199593 Å^3
• 极化表面积: 90.19 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: 1
• Log P: -1.21
• LOG S: -2.43
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 4