1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-[2-(morpholin-4-yl)ethyl]urea

• ChemBase编号: 787019
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(Cc2cc(NC(=O)NCCN3CCOCC3)ccc2)C(C)CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1C)NCCN1CCOCC1
• InChI: InChI=1S/C20H32N4O2/c1-17-5-2-3-9-24(17)16-18-6-4-7-19(15-18)22-20(25)21-8-10-23-11-13-26-14-12-23/h4,6-7,15,17H,2-3,5,8-14,16H2,1H3,(H2,21,22,25)
• InChIKey: JOLZCPSSWRKXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-[2-(morpholin-4-yl)ethyl]urea
• IUPAC传统名: 1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-[2-(morpholin-4-yl)ethyl]urea
• 别名: N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-N'-(2-morpholin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.493999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8486376
• LogD (pH = 7.4): 0.47454888
• Log P: 2.1095686
• 摩尔折射率: 106.6915 cm^3
• 极化性: 40.72498 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.45
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6