1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 529976
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)COCC2OCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)COCC1CCCCO1
• InChI: InChI=1S/C21H29N3O3/c1-15-5-4-7-18-20(15)23-21(22-18)16-8-10-24(11-9-16)19(25)14-26-13-17-6-2-3-12-27-17/h4-5,7,16-17H,2-3,6,8-14H2,1H3,(H,22,23)
• InChIKey: WGUZQYTVFYSENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
• 别名: 4-methyl-2-{1-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9431001
• LogD (pH = 7.4): 2.2913237
• Log P: 2.2985463
• 摩尔折射率: 103.757 cm^3
• 极化性: 41.480442 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.09
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5