1-[4-(4-{[(4-phenyloxan-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 342791
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: N1(C(=O)c2ccc(N3CCC(NCC4(c5ccccc5)CCOCC4)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H39N3O3/c33-27-7-4-16-32(21-27)28(34)23-8-10-26(11-9-23)31-17-12-25(13-18-31)30-22-29(14-19-35-20-15-29)24-5-2-1-3-6-24/h1-3,5-6,8-11,25,27,30,33H,4,7,12-22H2
• InChIKey: MFKSHFMQKYGJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[(4-phenyloxan-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: 1-[4-(4-{[(4-phenyloxan-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• 别名: 1-[4-(4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}-1-piperidinyl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49761182
• LogD (pH = 7.4): 0.017350545
• Log P: 2.7320945
• 摩尔折射率: 140.8049 cm^3
• 极化性: 53.932156 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -5.22
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6