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

• ChemBase编号: 822781
• 分子式: C25H35N3
• 平均质量: 377.5655
• 单一同位素质量: 377.28309814
• SMILES: N1(CCC(CN(Cc2cnccc2)Cc2cc(ccc2)C)CC1)C1CCCC1
• Canonical SMILES: Cc1cccc(c1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H35N3/c1-21-6-4-7-23(16-21)19-27(20-24-8-5-13-26-17-24)18-22-11-14-28(15-12-22)25-9-2-3-10-25/h4-8,13,16-17,22,25H,2-3,9-12,14-15,18-20H2,1H3
• InChIKey: SQFOYHHKYRLFQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7142798
• LogD (pH = 7.4): 0.7232491
• Log P: 4.7769732
• 摩尔折射率: 118.7799 cm^3
• 极化性: 46.39968 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -3.64
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7