4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 511372
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCC(NC2Cc3c(CC2)ccc(c3)OC)CC1)Nc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-28-22-10-8-17-7-9-21(15-18(17)16-22)24-20-11-13-26(14-12-20)23(27)25-19-5-3-2-4-6-19/h2-6,8,10,16,20-21,24H,7,9,11-15H2,1H3,(H,25,27)
• InChIKey: LRIFDBUBVHRREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-phenylpiperidine-1-carboxamide
• 别名: 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.42456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13699782
• LogD (pH = 7.4): 0.60329354
• Log P: 3.3682082
• 摩尔折射率: 112.9591 cm^3
• 极化性: 43.10501 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.08
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4