1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 712192
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCCN(C)C)CCC2)CC1
• Canonical SMILES: CN(CCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C22H33N5O2/c1-25(2)15-11-23-21(28)17-6-5-12-27(16-17)18-9-13-26(14-10-18)22-24-19-7-3-4-8-20(19)29-22/h3-4,7-8,17-18H,5-6,9-16H2,1-2H3,(H,23,28)
• InChIKey: RZPWYZIATQHABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
• 别名: 1'-(1,3-benzoxazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.580054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4038463
• LogD (pH = 7.4): -1.2153349
• Log P: 1.8033615
• 摩尔折射率: 115.042 cm^3
• 极化性: 45.388523 Å^3
• 极化表面积: 64.85 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: 2.12
• LOG S: -3.92
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6