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

• ChemBase编号: 676375
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(Cc2cc(NC(=O)NCCN3CCCC3)ccc2)C(C)CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1C)NCCN1CCCC1
• InChI: InChI=1S/C20H32N4O/c1-17-7-2-3-13-24(17)16-18-8-6-9-19(15-18)22-20(25)21-10-14-23-11-4-5-12-23/h6,8-9,15,17H,2-5,7,10-14,16H2,1H3,(H2,21,22,25)
• InChIKey: AGLPWZSJDDXOHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.494003
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3569143
• LogD (pH = 7.4): -0.016319461
• Log P: 2.7338667
• 摩尔折射率: 105.158 cm^3
• 极化性: 40.041195 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 2.99
• LOG S: -4.26
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6