[(3S,5R)-1-(furan-2-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 830948
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)c2occc2)C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C18H29N3O3/c1-19-5-3-6-20(8-7-19)11-15-10-16(14-22)13-21(12-15)18(23)17-4-2-9-24-17/h2,4,9,15-16,22H,3,5-8,10-14H2,1H3/t15-,16+/m1/s1
• InChIKey: NEJGEVQAYRRXTJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(furan-2-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(furan-2-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-(2-furoyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9206126
• LogD (pH = 7.4): -2.3756914
• Log P: -0.26262125
• 摩尔折射率: 94.708 cm^3
• 极化性: 36.19977 Å^3
• 极化表面积: 60.16 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: -0.11
• LOG S: -2.86
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4