1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-hydroxyethyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 793078
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)N(CCO)C)CCC2)CC1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C21H30N4O3/c1-23(13-14-26)20(27)16-5-4-10-25(15-16)17-8-11-24(12-9-17)21-22-18-6-2-3-7-19(18)28-21/h2-3,6-7,16-17,26H,4-5,8-15H2,1H3
• InChIKey: AGXXSJWGHYKWIZ-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-hydroxyethyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-hydroxyethyl)-N-methylpiperidine-3-carboxamide
• 别名: 1'-(1,3-benzoxazol-2-yl)-N-(2-hydroxyethyl)-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0159473
• LogD (pH = 7.4): -0.6048933
• Log P: 1.318291
• 摩尔折射率: 108.2119 cm^3
• 极化性: 42.637054 Å^3
• 极化表面积: 73.05 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.68
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5