1-{3-[4-(1,2,3,6-tetrahydropyridin-1-yl)piperidin-1-yl]phenyl}imidazolidin-2-one

• ChemBase编号: 401350
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)NCC1)c1cc(N2CCC(N3CC=CCC3)CC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)N1CCC(CC1)N1CCC=CC1
• InChI: InChI=1S/C19H26N4O/c24-19-20-9-14-23(19)18-6-4-5-17(15-18)22-12-7-16(8-13-22)21-10-2-1-3-11-21/h1-2,4-6,15-16H,3,7-14H2,(H,20,24)
• InChIKey: HTZJFNAJCSYATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(1,2,3,6-tetrahydropyridin-1-yl)piperidin-1-yl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[4-(3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]phenyl}imidazolidin-2-one
• 别名: 1-{3-[4-(3,6-dihydro-1(2H)-pyridinyl)-1-piperidinyl]phenyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.766467
• LogD (pH = 7.4): -0.362747
• Log P: 1.5728297
• 摩尔折射率: 98.6256 cm^3
• 极化性: 36.837826 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.05
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3