(1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-3-propylpiperidin-3-yl)methanol

• ChemBase编号: 639988
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C22H29N3O2/c1-3-9-22(15-26)10-6-11-25(14-22)21-18-12-17-7-4-5-8-20(17)27-13-19(18)23-16(2)24-21/h4-5,7-8,26H,3,6,9-15H2,1-2H3
• InChIKey: ZZEJDJTWARHSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-3-propylpiperidin-3-yl)methanol
• IUPAC传统名: (1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-3-propylpiperidin-3-yl)methanol
• 别名: [1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-3-propylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3114457
• LogD (pH = 7.4): 4.3707056
• Log P: 4.371516
• 摩尔折射率: 108.31 cm^3
• 极化性: 41.044197 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 3.46
• LOG S: -5.94
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4