N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(thiophen-2-yl)butanamide

• ChemBase编号: 476049
• 分子式: C22H36N2O3S
• 平均质量: 408.59784
• 单一同位素质量: 408.24466402
• SMILES: N(C(=O)CCCc1sccc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C22H36N2O3S/c1-26-15-13-23-11-9-19(10-12-23)17-24(18-20-5-3-14-27-20)22(25)8-2-6-21-7-4-16-28-21/h4,7,16,19-20H,2-3,5-6,8-15,17-18H2,1H3
• InChIKey: ZTFKWGDZHMNZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(thiophen-2-yl)butanamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-4-(2-thienyl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19332175
• LogD (pH = 7.4): 1.4713969
• Log P: 2.9124427
• 摩尔折射率: 114.7944 cm^3
• 极化性: 44.793175 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.16
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10