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

• ChemBase编号: 651889
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCCNC)CCC2)CC1
• Canonical SMILES: CNCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H31N5O2/c1-22-10-11-23-20(27)16-5-4-12-26(15-16)17-8-13-25(14-9-17)21-24-18-6-2-3-7-19(18)28-21/h2-3,6-7,16-17,22H,4-5,8-15H2,1H3,(H,23,27)
• InChIKey: HPYHZSBEEUWHPX-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-(methylamino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
• 别名: 1'-(1,3-benzoxazol-2-yl)-N-[2-(methylamino)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.529344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.081799
• LogD (pH = 7.4): -2.604616
• Log P: 1.4203136
• 摩尔折射率: 109.7473 cm^3
• 极化性: 43.54554 Å^3
• 极化表面积: 73.64 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: 2
• Log P: 1.77
• LOG S: -3.52
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 6