N-cyclopropyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 680147
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CC1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O/c26-22(19-8-11-21(23-16-19)24-20-9-10-20)25-14-12-18(13-15-25)7-6-17-4-2-1-3-5-17/h1-5,8,11,16,18,20H,6-7,9-10,12-15H2,(H,23,24)
• InChIKey: QRUHLLBWXYAOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-cyclopropyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-cyclopropyl-5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6264277
• LogD (pH = 7.4): 3.7449331
• Log P: 3.7466927
• 摩尔折射率: 106.479 cm^3
• 极化性: 39.88394 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.02
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6