1-(carbamoylmethyl)-N-(2,3-dihydro-1H-inden-2-yl)-N-propylpiperidine-3-carboxamide

• ChemBase编号: 523801
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(C1Cc2c(C1)cccc2)CCC
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)CC(=O)N)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O2/c1-2-9-23(18-11-15-6-3-4-7-16(15)12-18)20(25)17-8-5-10-22(13-17)14-19(21)24/h3-4,6-7,17-18H,2,5,8-14H2,1H3,(H2,21,24)
• InChIKey: HLMMJRVCGKITML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(2,3-dihydro-1H-inden-2-yl)-N-propylpiperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(2,3-dihydro-1H-inden-2-yl)-N-propylpiperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(2,3-dihydro-1H-inden-2-yl)-N-propylpiperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.81
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.20572647
• LogD (pH = 7.4): 1.4039708
• Log P: 1.722758
• 摩尔折射率: 99.3584 cm^3
• 极化性: 38.591743 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.079832
• 质子受体: 3