methyl[(4-{2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](quinolin-6-ylmethyl)amine

• ChemBase编号: 836702
• 分子式: C31H41N5O2
• 平均质量: 515.68954
• 单一同位素质量: 515.32602558
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C1N(C)CCCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)C1CCCCN1C
• InChI: InChI=1S/C31H41N5O2/c1-33(24-26-10-13-29-27(22-26)6-5-14-32-29)23-25-8-11-28(12-9-25)38-21-20-35-16-18-36(19-17-35)31(37)30-7-3-4-15-34(30)2/h5-6,8-14,22,30H,3-4,7,15-21,23-24H2,1-2H3
• InChIKey: VRTBMOBVTDDRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• IUPAC传统名: methyl[(4-{2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• 别名: N-methyl-1-[4-(2-{4-[(1-methyl-2-piperidinyl)carbonyl]-1-piperazinyl}ethoxy)phenyl]-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6312964
• LogD (pH = 7.4): 1.7343597
• Log P: 3.6855783
• 摩尔折射率: 153.2545 cm^3
• 极化性: 61.0547 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.66
• LOG S: -1.64
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 9