10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-3-[(5-methylthiophen-2-yl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 749124
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1sc(cc1)C)CC2)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC(C1)O)CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C22H29N3O4S/c1-15-5-6-17(30-15)14-23-9-7-18-21(22(28)24-8-3-4-16(26)13-24)19(29-2)12-20(27)25(18)11-10-23/h5-6,12,16,26H,3-4,7-11,13-14H2,1-2H3
• InChIKey: SLUTXHFUQSOJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-3-[(5-methylthiophen-2-yl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-3-[(5-methylthiophen-2-yl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-[(3-hydroxy-1-piperidinyl)carbonyl]-9-methoxy-3-[(5-methyl-2-thienyl)methyl]-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 14.866877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3560208
• LogD (pH = 7.4): 0.3538413
• Log P: 0.84083706
• 摩尔折射率: 119.2486 cm^3
• 极化性: 44.67517 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.16
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3