[3-(cyclopropylmethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 558740
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(c1c2NCCCc2ccc1)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc2c1NCCC2)CC1CC1
• InChI: InChI=1S/C20H28N2O2/c23-14-20(12-15-7-8-15)9-3-11-22(13-20)19(24)17-6-1-4-16-5-2-10-21-18(16)17/h1,4,6,15,21,23H,2-3,5,7-14H2
• InChIKey: AXIZQVXVXIEBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9020562
• LogD (pH = 7.4): 2.9034548
• Log P: 2.9034727
• 摩尔折射率: 97.769 cm^3
• 极化性: 36.59479 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.03
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4