N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 387013
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(N(CC1=CCCN(C1)C)Cc1cc2c(OCO2)cc1)N1CCCCC1
• Canonical SMILES: CN1CCC=C(C1)CN(C(=O)N1CCCCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H29N3O3/c1-22-9-5-6-18(13-22)15-24(21(25)23-10-3-2-4-11-23)14-17-7-8-19-20(12-17)27-16-26-19/h6-8,12H,2-5,9-11,13-16H2,1H3
• InChIKey: LJSWAYUPYGXXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]piperidine-1-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.623294
• LogD (pH = 7.4): 1.1505102
• Log P: 2.0446317
• 摩尔折射率: 106.139 cm^3
• 极化性: 40.74308 Å^3
• 极化表面积: 45.25 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: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.19
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4