3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one

• ChemBase编号: 709800
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ncccc1)CCC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C23H36N4O2/c28-23(27-11-4-1-5-12-27)8-7-20-18-25(19-21-6-2-3-10-24-21)13-9-22(20)26-14-16-29-17-15-26/h2-3,6,10,20,22H,1,4-5,7-9,11-19H2/t20-,22+/m0/s1
• InChIKey: SCNXAFMDDWLIIB-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one
• 别名: 4-[(3S*,4R*)-3-[3-oxo-3-(1-piperidinyl)propyl]-1-(2-pyridinylmethyl)-4-piperidinyl]morpholine

理论计算性质

Provided by Chembridge

• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -0.46

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.834737
• LogD (pH = 7.4): 0.33286968
• Log P: 1.1257426
• 摩尔折射率: 115.4886 cm^3
• 极化性: 45.343006 Å^3
• 极化表面积: 48.91 Å^2