1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 863728
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1CCCN(CC1)C)CC1CC1
• InChI: InChI=1S/C18H33N3O2/c1-19-7-3-8-20(11-10-19)13-17(23)21-9-2-6-18(14-21,15-22)12-16-4-5-16/h16,22H,2-15H2,1H3
• InChIKey: QQOHUPCWOJOEBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: {3-(cyclopropylmethyl)-1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.069978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7638366
• LogD (pH = 7.4): -1.0237247
• Log P: 0.24064079
• 摩尔折射率: 93.3386 cm^3
• 极化性: 36.57614 Å^3
• 极化表面积: 47.02 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: 1.24
• LOG S: -2.62
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5