[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 847655
• 分子式: C27H34N4
• 平均质量: 414.58566
• 单一同位素质量: 414.27834711
• SMILES: N1(CCC(CN(Cc2c3c(ncc2)cccc3)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccnc2c1cccc2)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H34N4/c1-2-8-25(7-1)31-16-12-22(13-17-31)19-30(20-23-6-5-14-28-18-23)21-24-11-15-29-27-10-4-3-9-26(24)27/h3-6,9-11,14-15,18,22,25H,1-2,7-8,12-13,16-17,19-21H2
• InChIKey: DSQSFFPPXWQFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)(quinolin-4-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(3-pyridinylmethyl)-N-(4-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1675146
• LogD (pH = 7.4): 0.21599612
• Log P: 4.4212065
• 摩尔折射率: 127.66 cm^3
• 极化性: 51.293076 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -3.52
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7