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

• ChemBase编号: 692446
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: C(=O)(c1ccc(CN2CCC(CCC(=O)NCc3cc(Cl)ccc3)CC2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C24H29ClN2O3/c1-30-24(29)21-8-5-19(6-9-21)17-27-13-11-18(12-14-27)7-10-23(28)26-16-20-3-2-4-22(25)15-20/h2-6,8-9,15,18H,7,10-14,16-17H2,1H3,(H,26,28)
• InChIKey: UYCSQLDPJOQBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[4-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]methyl}benzoate
• 别名: methyl 4-[(4-{3-[(3-chlorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.925444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2289447
• LogD (pH = 7.4): 2.871009
• Log P: 4.369652
• 摩尔折射率: 120.3203 cm^3
• 极化性: 46.618523 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.42
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8