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

• ChemBase编号: 379520
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(Nc1cc(CN2C(C)CCCC2)ccc1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)Nc1cccc(c1)CN1CCCCC1C
• InChI: InChI=1S/C22H30N4O/c1-18-8-4-6-14-26(18)17-19-9-7-11-21(16-19)24-22(27)25(2)15-12-20-10-3-5-13-23-20/h3,5,7,9-11,13,16,18H,4,6,8,12,14-15,17H2,1-2H3,(H,24,27)
• InChIKey: IBLBSEJBNUEPSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.360963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.112452134
• LogD (pH = 7.4): 1.7482771
• Log P: 3.358386
• 摩尔折射率: 111.1275 cm^3
• 极化性: 42.417686 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.89
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6