1-(carbamoylmethyl)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide

• ChemBase编号: 503639
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(NC1c2c(cc(cc2)OC)CCC1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H27N3O3/c1-25-15-5-6-16-14(11-15)3-2-4-17(16)21-19(24)13-7-9-22(10-8-13)12-18(20)23/h5-6,11,13,17H,2-4,7-10,12H2,1H3,(H2,20,23)(H,21,24)
• InChIKey: GZDFAORHKZAADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.293124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.92925686
• LogD (pH = 7.4): 0.6351646
• Log P: 0.906649
• 摩尔折射率: 96.2533 cm^3
• 极化性: 37.35565 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.23
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5