N-methyl-4-(piperidin-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide

• ChemBase编号: 606218
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(noc2c1CCCC2)CN(C(=O)c1ccc(CN2CCCCC2)cc1)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-24(16-20-19-7-3-4-8-21(19)27-23-20)22(26)18-11-9-17(10-12-18)15-25-13-5-2-6-14-25/h9-12H,2-8,13-16H2,1H3
• InChIKey: RBSSILQLPXYILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(piperidin-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• IUPAC传统名: N-methyl-4-(piperidin-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• 别名: N-methyl-4-(1-piperidinylmethyl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27794185
• LogD (pH = 7.4): 1.8965228
• Log P: 3.4498394
• 摩尔折射率: 108.6606 cm^3
• 极化性: 40.738743 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.84
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5