1-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-3-propylurea

• ChemBase编号: 461135
• 分子式: C19H30ClN3O
• 平均质量: 351.914
• 单一同位素质量: 351.20774028
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)NCCC
• Canonical SMILES: CCCNC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H30ClN3O/c1-3-11-21-19(24)22(2)14-17-5-4-12-23(15-17)13-10-16-6-8-18(20)9-7-16/h6-9,17H,3-5,10-15H2,1-2H3,(H,21,24)
• InChIKey: MQMZTNPREKCXDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-3-propylurea
• IUPAC传统名: 1-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-3-propylurea
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-N'-propylurea

理论计算性质

JChem

• Acid pKa: 15.689136
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.093609184
• LogD (pH = 7.4): 1.6479529
• Log P: 3.3326674
• 摩尔折射率: 101.448 cm^3
• 极化性: 39.190376 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: 3.56
• LOG S: -4.31
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5