1-{[4-hydroxy-1-(1-phenylpiperidin-4-yl)azepan-4-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 370175
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(NCC1(CCN(C2CCN(CC2)c2ccccc2)CCC1)O)N(C)C
• Canonical SMILES: CN(C(=O)NCC1(O)CCCN(CC1)C1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C21H34N4O2/c1-23(2)20(26)22-17-21(27)11-6-13-24(16-12-21)19-9-14-25(15-10-19)18-7-4-3-5-8-18/h3-5,7-8,19,27H,6,9-17H2,1-2H3,(H,22,26)
• InChIKey: WNVWLGYBVKGZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-hydroxy-1-(1-phenylpiperidin-4-yl)azepan-4-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[4-hydroxy-1-(1-phenylpiperidin-4-yl)azepan-4-yl]methyl}-3,3-dimethylurea
• 别名: N'-{[4-hydroxy-1-(1-phenyl-4-piperidinyl)-4-azepanyl]methyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.324974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.42954
• LogD (pH = 7.4): -1.2889446
• Log P: 1.0029562
• 摩尔折射率: 110.0599 cm^3
• 极化性: 42.12476 Å^3
• 极化表面积: 59.05 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: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.36
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 4