1-[4-({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 517937
• 分子式: C21H39N3O3
• 平均质量: 381.55266
• 单一同位素质量: 381.29914212
• SMILES: N1(C(=O)C)CCC(N(CC2OCCC2)CC2CCN(CC2)CCOC)CC1
• Canonical SMILES: COCCN1CCC(CC1)CN(C1CCN(CC1)C(=O)C)CC1CCCO1
• InChI: InChI=1S/C21H39N3O3/c1-18(25)23-11-7-20(8-12-23)24(17-21-4-3-14-27-21)16-19-5-9-22(10-6-19)13-15-26-2/h19-21H,3-17H2,1-2H3
• InChIKey: XMVZJBRIUJBSKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)piperidin-1-yl]ethanone
• 别名: 1-acetyl-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.4141192
• LogD (pH = 7.4): -4.1857605
• Log P: 0.30289033
• 摩尔折射率: 109.2777 cm^3
• 极化性: 42.867687 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: 0.58
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7