1-(4-chlorophenyl)-N-{[1-(oxane-4-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 829224
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)C2CCOCC2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)C1CCOCC1
• InChI: InChI=1S/C22H29ClN2O3/c23-19-5-3-18(4-6-19)22(9-10-22)21(27)24-14-16-2-1-11-25(15-16)20(26)17-7-12-28-13-8-17/h3-6,16-17H,1-2,7-15H2,(H,24,27)
• InChIKey: PCVWDRAGSMSLND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(oxane-4-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(oxane-4-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.966897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4439094
• LogD (pH = 7.4): 2.4439106
• Log P: 2.4439106
• 摩尔折射率: 109.3548 cm^3
• 极化性: 42.59701 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -4.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5