N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 453603
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C24H32N4O3/c1-27(16-13-19-8-4-5-14-25-19)22(29)12-11-18-7-6-15-28(17-18)24(30)23-20-9-2-3-10-21(20)31-26-23/h4-5,8,14,18H,2-3,6-7,9-13,15-17H2,1H3
• InChIKey: PDIHXRQDHWTHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4439375
• LogD (pH = 7.4): 2.4873266
• Log P: 2.4879112
• 摩尔折射率: 119.243 cm^3
• 极化性: 45.087425 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -4.96
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7