1-(4-chlorophenyl)-N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 429510
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2nocc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C20H24ClN3O2/c21-17-5-3-16(4-6-17)20(8-9-20)19(25)22-12-15-2-1-10-24(13-15)14-18-7-11-26-23-18/h3-7,11,15H,1-2,8-10,12-14H2,(H,22,25)
• InChIKey: KBRGQAKLJRBYQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(3-isoxazolylmethyl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.510082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3171983
• LogD (pH = 7.4): 2.774379
• Log P: 2.966501
• 摩尔折射率: 101.8653 cm^3
• 极化性: 39.309483 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.88
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6