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

• ChemBase编号: 575549
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2c3c(non3)ccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C23H25ClN4O2/c24-19-8-6-18(7-9-19)23(10-11-23)22(29)25-13-16-3-2-12-28(14-16)15-17-4-1-5-20-21(17)27-30-26-20/h1,4-9,16H,2-3,10-15H2,(H,25,29)
• InChIKey: HHSMNIATYWDCAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.816077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8648575
• LogD (pH = 7.4): 2.5781689
• Log P: 3.8705063
• 摩尔折射率: 117.0223 cm^3
• 极化性: 45.95476 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.52
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6