N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 779866
• 分子式: C21H36N4O3
• 平均质量: 392.53554
• 单一同位素质量: 392.27874103
• SMILES: n1n(cc(c1)CCC(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCc1cnn(c1)C)CC1CCCO1
• InChI: InChI=1S/C21H36N4O3/c1-23-15-19(14-22-23)5-6-21(26)25(17-20-4-3-12-28-20)16-18-7-9-24(10-8-18)11-13-27-2/h14-15,18,20H,3-13,16-17H2,1-2H3
• InChIKey: OIIJTXWXSNANDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1-methylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.123015
• LogD (pH = 7.4): -0.45819432
• Log P: 0.98285276
• 摩尔折射率: 122.0529 cm^3
• 极化性: 42.874134 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.97
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 9