4-(4-methylpiperazine-1-carbonyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine

• ChemBase编号: 775308
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(ncc1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O2/c1-25-9-11-26(12-10-25)22(27)19-6-8-23-21(15-19)24-16-17-7-13-28-20-5-3-2-4-18(20)14-17/h2-6,8,15,17H,7,9-14,16H2,1H3,(H,23,24)
• InChIKey: XMAXWNXCGCVFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazine-1-carbonyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: 4-(4-methylpiperazine-1-carbonyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine
• 别名: 4-[(4-methylpiperazin-1-yl)carbonyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7569145
• LogD (pH = 7.4): 2.0557952
• Log P: 2.1593928
• 摩尔折射率: 112.5021 cm^3
• 极化性: 42.080845 Å^3
• 极化表面积: 57.7 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: 2.48
• LOG S: -4.09
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4