3-cyclopentyl-1-({1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-yl}methyl)urea

• ChemBase编号: 389295
• 分子式: C19H36N4O
• 平均质量: 336.51534
• 单一同位素质量: 336.28891179
• SMILES: C(=O)(NC1CCCC1)NCC1CN(CC2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)CN1CCCC(C1)CNC(=O)NC1CCCC1
• InChI: InChI=1S/C19H36N4O/c1-22-11-8-16(9-12-22)14-23-10-4-5-17(15-23)13-20-19(24)21-18-6-2-3-7-18/h16-18H,2-15H2,1H3,(H2,20,21,24)
• InChIKey: CVEFYOBEKKJHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-({1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-yl}methyl)urea
• IUPAC传统名: 3-cyclopentyl-1-({1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-yl}methyl)urea
• 别名: N-cyclopentyl-N'-({1-[(1-methylpiperidin-4-yl)methyl]piperidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 15.33692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -5.095955
• LogD (pH = 7.4): -2.5257692
• Log P: 1.4545906
• 摩尔折射率: 99.7886 cm^3
• 极化性: 38.93554 Å^3
• 极化表面积: 47.61 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: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.52
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5