N,N-dimethyl-4-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}-4-oxobutanamide

• ChemBase编号: 361384
• 分子式: C31H40N4O3
• 平均质量: 516.6743
• 单一同位素质量: 516.31004116
• SMILES: N1(C(=O)CCC(=O)N(C)C)C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C31H40N4O3/c1-33(2)29(36)15-16-30(37)35-19-5-4-13-27(35)17-20-38-28-14-6-9-24(21-28)22-34(3)23-26-11-7-10-25-12-8-18-32-31(25)26/h6-12,14,18,21,27H,4-5,13,15-17,19-20,22-23H2,1-3H3
• InChIKey: JSKOMZUBQUNLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}-4-oxobutanamide
• IUPAC传统名: N,N-dimethyl-4-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}-4-oxobutanamide
• 别名: N,N-dimethyl-4-{2-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]-1-piperidinyl}-4-oxobutanamide

理论计算性质

JChem

• 摩尔折射率: 151.0746 cm^3
• 极化性: 59.910313 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32845813
• LogD (pH = 7.4): 2.04765
• Log P: 3.3200033

Provided by Chembridge

• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 11
• 质子受体: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.26