5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[(4-chlorophenyl)methyl]piperidin-2-one

• ChemBase编号: 697544
• 分子式: C23H29ClN2O2
• 平均质量: 400.94156
• 单一同位素质量: 400.19175586
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCC1)C1CN(C(=O)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H29ClN2O2/c1-3-12-23(13-4-2)14-5-15-26(23)22(28)19-8-11-21(27)25(17-19)16-18-6-9-20(24)10-7-18/h3-4,6-7,9-10,19H,1-2,5,8,11-17H2
• InChIKey: QNAHIFCFZNSSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[(4-chlorophenyl)methyl]piperidin-2-one
• IUPAC传统名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[(4-chlorophenyl)methyl]piperidin-2-one
• 别名: 1-(4-chlorobenzyl)-5-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8653655
• LogD (pH = 7.4): 3.86537
• Log P: 3.86537
• 摩尔折射率: 113.8107 cm^3
• 极化性: 43.968735 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 4.11
• LOG S: -4.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7