1-[4-({[1-(azepan-1-yl)propan-2-yl]amino}methyl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 354138
• 分子式: C19H37N3O
• 平均质量: 323.51658
• 单一同位素质量: 323.29366282
• SMILES: N1(C(=O)C(C)C)CCC(CNC(CN2CCCCCC2)C)CC1
• Canonical SMILES: CC(CN1CCCCCC1)NCC1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C19H37N3O/c1-16(2)19(23)22-12-8-18(9-13-22)14-20-17(3)15-21-10-6-4-5-7-11-21/h16-18,20H,4-15H2,1-3H3
• InChIKey: FSAIWLQPJKVCNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(azepan-1-yl)propan-2-yl]amino}methyl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[4-({[1-(azepan-1-yl)propan-2-yl]amino}methyl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: (2-azepan-1-yl-1-methylethyl)[(1-isobutyrylpiperidin-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6083598
• LogD (pH = 7.4): -0.471312
• Log P: 2.4950993
• 摩尔折射率: 97.616 cm^3
• 极化性: 38.538284 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.16
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6