1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 610996
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: C1(C(=O)N2CC(N3CCN(Cc4cc5c(OCO5)cc4)CC3)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H30N4O4/c23-20(27)22(5-6-22)21(28)26-7-1-2-17(14-26)25-10-8-24(9-11-25)13-16-3-4-18-19(12-16)30-15-29-18/h3-4,12,17H,1-2,5-11,13-15H2,(H2,23,27)
• InChIKey: LHPBZEPYCOKOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.159058
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5380576
• LogD (pH = 7.4): 0.20932928
• Log P: 0.8166595
• 摩尔折射率: 111.3588 cm^3
• 极化性: 43.72137 Å^3
• 极化表面积: 88.34 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: 0.33
• 极化表面积: 88.34 Å^2
• 可自由旋转的化学键: 5