6-(1-cyclopentylpiperidine-3-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 329008
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(=O)C2CN(C3CCCC3)CCC2)Cc2c(CC1)nccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccn2)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C19H27N3O/c23-19(22-12-9-18-15(13-22)5-3-10-20-18)16-6-4-11-21(14-16)17-7-1-2-8-17/h3,5,10,16-17H,1-2,4,6-9,11-14H2
• InChIKey: LYLAPVUYOUNLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-cyclopentylpiperidine-3-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-(1-cyclopentylpiperidine-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 6-[(1-cyclopentyl-3-piperidinyl)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4916706
• LogD (pH = 7.4): -0.58204883
• Log P: 1.9908116
• 摩尔折射率: 91.4323 cm^3
• 极化性: 35.75593 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.12
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2