1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 335887
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ccc2c(c1)OCCO2)CCc1ccccn1
• InChI: InChI=1S/C22H27N3O3/c1-24(12-9-18-5-2-3-10-23-18)19-6-4-11-25(16-19)22(26)17-7-8-20-21(15-17)28-14-13-27-20/h2-3,5,7-8,10,15,19H,4,6,9,11-14,16H2,1H3
• InChIKey: NZMLCHDWJKXBTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8079064
• LogD (pH = 7.4): 0.9457522
• Log P: 2.0938652
• 摩尔折射率: 107.7504 cm^3
• 极化性: 41.61673 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.77
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5