1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}pent-4-en-1-one

• ChemBase编号: 419419
• 分子式: C30H37N3O2
• 平均质量: 471.63368
• 单一同位素质量: 471.28857744
• SMILES: N1(C(=O)CCC=C)C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1
• Canonical SMILES: C=CCCC(=O)N1CCCCC1CCOc1cccc(c1)CN(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C30H37N3O2/c1-3-4-16-29(34)33-19-6-5-14-27(33)17-20-35-28-15-7-10-24(21-28)22-32(2)23-26-12-8-11-25-13-9-18-31-30(25)26/h3,7-13,15,18,21,27H,1,4-6,14,16-17,19-20,22-23H2,2H3
• InChIKey: TZCPNVRITXTUHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}pent-4-en-1-one
• IUPAC传统名: 1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}pent-4-en-1-one
• 别名: N-methyl-1-(3-{2-[1-(4-pentenoyl)-2-piperidinyl]ethoxy}phenyl)-N-(8-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1488705
• LogD (pH = 7.4): 3.868063
• Log P: 5.140416
• 摩尔折射率: 142.4387 cm^3
• 极化性: 56.67261 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -5.47
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 11