N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 510001
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H29N5O3/c1-30-22-6-4-18(11-19(22)14-29-17-25-16-26-29)13-28-8-2-3-21(15-28)27-20-5-7-23-24(12-20)32-10-9-31-23/h4-7,11-12,16-17,21,27H,2-3,8-10,13-15H2,1H3
• InChIKey: BMCIPXTWFYIZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.33536825
• LogD (pH = 7.4): 1.4276395
• Log P: 2.475981
• 摩尔折射率: 136.2054 cm^3
• 极化性: 47.014782 Å^3
• 极化表面积: 73.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.2
• 极化表面积: 73.67 Å^2
• 可自由旋转的化学键: 6