N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}cyclopent-1-ene-1-carboxamide

• ChemBase编号: 589893
• 分子式: C18H23ClN2O
• 平均质量: 318.84102
• 单一同位素质量: 318.14989105
• SMILES: C(=O)(C1=CCCC1)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)C1=CCCC1
• InChI: InChI=1S/C18H23ClN2O/c19-16-9-7-14(8-10-16)12-21-11-3-6-17(13-21)20-18(22)15-4-1-2-5-15/h4,7-10,17H,1-3,5-6,11-13H2,(H,20,22)
• InChIKey: ZJVVUCUZZPLXFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}cyclopent-1-ene-1-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.028756
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.791281
• LogD (pH = 7.4): 3.2997959
• Log P: 3.525436
• 摩尔折射率: 91.4874 cm^3
• 极化性: 35.31964 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.2
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4