(2-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)urea

• ChemBase编号: 567906
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)CNC(=O)N)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CNC(=O)N
• InChI: InChI=1S/C19H29N5O3/c1-27-17-6-4-15(5-7-17)22-9-11-23(12-10-22)16-3-2-8-24(14-16)18(25)13-21-19(20)26/h4-7,16H,2-3,8-14H2,1H3,(H3,20,21,26)
• InChIKey: JRQPDHQWKQUJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethylurea
• 别名: N-(2-{3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.056613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1001246
• LogD (pH = 7.4): -0.40660125
• Log P: 0.04301261
• 摩尔折射率: 103.9816 cm^3
• 极化性: 39.73012 Å^3
• 极化表面积: 91.14 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: 2
• Log P: 0.18
• LOG S: -3.4
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5