1-methyl-1-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(prop-2-en-1-yl)urea

• ChemBase编号: 574070
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)NCC=C
• Canonical SMILES: C=CCNC(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C20H31N3O/c1-4-12-21-20(24)22(3)15-18-9-7-13-23(16-18)14-11-19-10-6-5-8-17(19)2/h4-6,8,10,18H,1,7,9,11-16H2,2-3H3,(H,21,24)
• InChIKey: SOVPDZPBBRWHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(prop-2-en-1-yl)urea
• IUPAC传统名: 1-methyl-1-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(prop-2-en-1-yl)urea
• 别名: N'-allyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 15.544023
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.24374671
• LogD (pH = 7.4): 1.1602252
• Log P: 3.0939634
• 摩尔折射率: 101.5745 cm^3
• 极化性: 38.873642 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.74
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7